3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid

C16H17NO5S — CID 16776584

IUPAC3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid
SMILESCCOc1ccc(C(=O)Nc2ccsc2C(=O)O)cc1OCC
InChIInChI=1S/C16H17NO5S/c1-3-21-12-6-5-10(9-13(12)22-4-2)15(18)17-11-7-8-23-14(11)16(19)20/h5-9H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyCBJRGAXRDFMHRV-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.50
Rot. Bonds7

About 3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid

3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid (PubChem CID 16776584) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid
PubChem CID16776584
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid
SMILESCCOc1ccc(C(=O)Nc2ccsc2C(=O)O)cc1OCC
InChIInChI=1S/C16H17NO5S/c1-3-21-12-6-5-10(9-13(12)22-4-2)15(18)17-11-7-8-23-14(11)16(19)20/h5-9H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyCBJRGAXRDFMHRV-UHFFFAOYSA-N
XLogP3.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2-carboxylic acid
CID 16774257
3,4-diethoxy-N-(2-methoxyphenyl)benzamide
CID 669527
3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid
CID 24700700
3,4-diethoxy-N-(2-hydroxy-4-methylphenyl)benzamide
CID 26864885
3-[(4-butoxy-3-ethoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753995
(3,4-diethoxyphenyl)-(3-methoxythiophen-2-yl)methanone
CID 81121511
N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]-3,4-diethoxybenzamide
CID 90607900
N-[2-(butanoylamino)phenyl]-3,4-diethoxybenzamide
CID 1307408
3,4-diethoxy-N-[2-(methylcarbamoyl)phenyl]benzamide
CID 34752310
3-ethoxy-4-(2-phenoxyethoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 2472295
3-[(4-methylsulfanylbenzoyl)amino]thiophene-2-carboxylic acid
CID 43358110
3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 107948948

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid (CID 16776584) is 3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid is CCOc1ccc(C(=O)Nc2ccsc2C(=O)O)cc1OCC.
What is the InChIKey of 3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid?
The InChIKey is CBJRGAXRDFMHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-3-21-12-6-5-10(9-13(12)22-4-2)15(18)17-11-7-8-23-14(11)16(19)20/h5-9H,3-4H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid?
3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 16776584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).