TL;DR: ETHYL 2-(((4-(TRIFLUOROMETHOXY)PHENYL)AMINO)CARBONYLAMINO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATE (CAS 1023479-13-1) is a chemical compound with molecular formula C19H19F3N2O4S and molecular weight 428.10178 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: ETHYL 2-(((4-(TRIFLUOROMETHOXY)PHENYL)AMINO)CARBONYLAMINO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATE, ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, ethyl 2-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate, C19H19F3N2O4S
| Molecular Formula | C19H19F3N2O4S |
| Molecular Weight | 428.10178 g/mol |
| XLogP | 5.7 |
| Topological Polar Surface Area (TPSA) | 105.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 428.10178 Da |
| Heavy Atoms | 29 |
| Complexity | 584.0 |
| SMILES | CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NC3=CC=C(C=C3)OC(F)(F)F |
| InChIKey | SWGAAHZRVDVRKM-UHFFFAOYSA-N |
The XLogP value of 5.7 indicates that ETHYL 2-(((4-(TRIFLUOROMETHOXY)PHENYL)AMINO)CARBONYLAMINO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATE is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 105.0 Ų falls within the moderate polarity range, balancing permeability and solubility for ETHYL 2-(((4-(TRIFLUOROMETHOXY)PHENYL)AMINO)CARBONYLAMINO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATE. Following Lipinski's Rule of Five, ETHYL 2-(((4-(TRIFLUOROMETHOXY)PHENYL)AMINO)CARBONYLAMINO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATE has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of ETHYL 2-(((4-(TRIFLUOROMETHOXY)PHENYL)AMINO)CARBONYLAMINO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATE is 1023479-13-1.
The molecular formula of ETHYL 2-(((4-(TRIFLUOROMETHOXY)PHENYL)AMINO)CARBONYLAMINO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATE is C19H19F3N2O4S.
The molecular weight of ETHYL 2-(((4-(TRIFLUOROMETHOXY)PHENYL)AMINO)CARBONYLAMINO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATE is 428.10178 g/mol.
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