ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H25NO4S — CID 7290018

IUPACethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CC[C@H](CC)C2
InChIInChI=1S/C21H25NO4S/c1-4-13-6-11-16-17(12-13)27-20(18(16)21(24)26-5-2)22-19(23)14-7-9-15(25-3)10-8-14/h7-10,13H,4-6,11-12H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyKHPWRZPMPFIEDX-ZDUSSCGKSA-N
MW387.50 g/mol
LogP4.70
Rot. Bonds6

About ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7290018) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7290018
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Nameethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CC[C@H](CC)C2
InChIInChI=1S/C21H25NO4S/c1-4-13-6-11-16-17(12-13)27-20(18(16)21(24)26-5-2)22-19(23)14-7-9-15(25-3)10-8-14/h7-10,13H,4-6,11-12H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyKHPWRZPMPFIEDX-ZDUSSCGKSA-N
XLogP4.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-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 (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40567155
ethyl (6S)-2-[(3,4-dimethylbenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7027285
methyl 6-ethyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3288039
2-[(4-methoxybenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3611910
ethyl 2-[(3-chlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5069124
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4084570
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2853809
ethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3283172
ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92756931
ethyl (6R)-2-[[4-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2240184
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl (6S)-6-ethyl-2-[(4-methoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 994586

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7290018) is ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CC[C@H](CC)C2.
What is the InChIKey of ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KHPWRZPMPFIEDX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-4-13-6-11-16-17(12-13)27-20(18(16)21(24)26-5-2)22-19(23)14-7-9-15(25-3)10-8-14/h7-10,13H,4-6,11-12H2,1-3H3,(H,22,23)/t13-/m0/s1.
What are the key properties of ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7290018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).