ethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate

C19H18N2O4S — CID 118725930

IUPACethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(N)cc2c1NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H18N2O4S/c1-3-25-19(23)17-16(14-10-12(20)6-9-15(14)26-17)21-18(22)11-4-7-13(24-2)8-5-11/h4-10H,3,20H2,1-2H3,(H,21,22)
InChIKeyVJWGMVXADKAYPL-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.92
Rot. Bonds5

About ethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate

ethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 118725930) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID118725930
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Nameethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(N)cc2c1NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H18N2O4S/c1-3-25-19(23)17-16(14-10-12(20)6-9-15(14)26-17)21-18(22)11-4-7-13(24-2)8-5-11/h4-10H,3,20H2,1-2H3,(H,21,22)
InChIKeyVJWGMVXADKAYPL-UHFFFAOYSA-N
XLogP3.92
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(2,6-Difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid
CID 23602075
Ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate
CID 793387
3-[[(4-Methoxyphenyl)-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester
CID 844198
N-hydroxy-6-(2-(4-methoxyphenyl)acetamido)benzo[b]thiophene-2-carboxamide
CID 11164133
N-hydroxy-6-[[2-(3-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide
CID 11256805
Methyl 3-(4-methoxybenzamido)-5-phenylthiophene-2-carboxylate
CID 2329324
Ethyl 2-[(4-methoxybenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 2788605
Methyl 3-(2,6-difluorobenzamido)-5-(4-ethoxyphenyl)thiophene-2-carboxylate
CID 16012549
3-N-(1-benzothiophen-5-yl)-1-N-hydroxy-4-methoxybenzene-1,3-dicarboxamide
CID 164620112
methyl 3-(4-oxo-4H-chromene-3-carboxamido)benzo[b]thiophene-2-carboxylate
CID 5185049
ethyl 3-(4-oxo-4H-chromene-3-carboxamido)benzo[b]thiophene-2-carboxylate
CID 4360689
Methyl 2-{4H-thieno[3,2-C]chromene-2-amido}benzoate
CID 16010506

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate (CID 118725930) is ethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(N)cc2c1NC(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is VJWGMVXADKAYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-3-25-19(23)17-16(14-10-12(20)6-9-15(14)26-17)21-18(22)11-4-7-13(24-2)8-5-11/h4-10H,3,20H2,1-2H3,(H,21,22).
What are the key properties of ethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
ethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 118725930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).