ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C20H23NO4S — CID 1038203

IUPACethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CCCCC2
InChIInChI=1S/C20H23NO4S/c1-3-25-20(23)17-15-7-5-4-6-8-16(15)26-19(17)21-18(22)13-9-11-14(24-2)12-10-13/h9-12H,3-8H2,1-2H3,(H,21,22)
InChIKeyYDJBOMLTXNLGNI-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.45
Rot. Bonds5

About ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 1038203) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID1038203
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Nameethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CCCCC2
InChIInChI=1S/C20H23NO4S/c1-3-25-20(23)17-15-7-5-4-6-8-16(15)26-19(17)21-18(22)13-9-11-14(24-2)12-10-13/h9-12H,3-8H2,1-2H3,(H,21,22)
InChIKeyYDJBOMLTXNLGNI-UHFFFAOYSA-N
XLogP4.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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

2-(4-(tert-Butyl)benzamido)-4-(4-methoxyphenyl)thiophene-3-carboxylic acid
CID 1724256
2-(4-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 675881
2-(3,4-Dimethoxybenzamido)-4,5-dimethylthiophene-3-carboxamide
CID 841038
ethyl 5-acetyl-2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}-4-methylthiophene-3-carboxylate
CID 1181173
2-(4-Methoxybenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2306193
Ethyl 4-(4-methoxyphenyl)-2-{[(phenylsulfanyl)acetyl]amino}thiophene-3-carboxylate
CID 1008698
2-[(3-Methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 705171
5-Ethyl-2-{[3-(4-methoxyphenyl)acryloyl]amino}-3-thiophenecarboxylic acid
CID 776614
Ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate
CID 793387
ethyl 5-[(diethylamino)carbonyl]-4-methyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-3-thiophenecarboxylate
CID 1010754
5,5-Dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 1219199
methyl 2-{[(4-propylphenoxy)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743511

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 1038203) is ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is YDJBOMLTXNLGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-3-25-20(23)17-15-7-5-4-6-8-16(15)26-19(17)21-18(22)13-9-11-14(24-2)12-10-13/h9-12H,3-8H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1038203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).