ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H18ClNO4S — CID 1115383

IUPACethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCC[C@H]2O
InChIInChI=1S/C18H18ClNO4S/c1-2-24-18(23)14-12-4-3-5-13(21)15(12)25-17(14)20-16(22)10-6-8-11(19)9-7-10/h6-9,13,21H,2-5H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeyGWLARJAZYCOQCT-CYBMUJFWSA-N
MW379.87 g/mol
LogP4.20
Rot. Bonds4

About ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1115383) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1115383
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Nameethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCC[C@H]2O
InChIInChI=1S/C18H18ClNO4S/c1-2-24-18(23)14-12-4-3-5-13(21)15(12)25-17(14)20-16(22)10-6-8-11(19)9-7-10/h6-9,13,21H,2-5H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeyGWLARJAZYCOQCT-CYBMUJFWSA-N
XLogP4.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6962060
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 95987557
ethyl 2-[(4-chlorobenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5244334
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579207

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1115383) is ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCC[C@H]2O.
What is the InChIKey of ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GWLARJAZYCOQCT-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-2-24-18(23)14-12-4-3-5-13(21)15(12)25-17(14)20-16(22)10-6-8-11(19)9-7-10/h6-9,13,21H,2-5H2,1H3,(H,20,22)/t13-/m1/s1.
What are the key properties of ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 379.87 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1115383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).