3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid

C17H18N2O4S — CID 39164483

IUPAC3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid
SMILESCCc1cc(C(=O)Nc2cc(C(=O)O)ccc2C)c(NC(C)=O)s1
InChIInChI=1S/C17H18N2O4S/c1-4-12-8-13(16(24-12)18-10(3)20)15(21)19-14-7-11(17(22)23)6-5-9(14)2/h5-8H,4H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyOGJVOWQTUACUNH-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.53
Rot. Bonds5

About 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid

3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid (PubChem CID 39164483) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid
PubChem CID39164483
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid
SMILESCCc1cc(C(=O)Nc2cc(C(=O)O)ccc2C)c(NC(C)=O)s1
InChIInChI=1S/C17H18N2O4S/c1-4-12-8-13(16(24-12)18-10(3)20)15(21)19-14-7-11(17(22)23)6-5-9(14)2/h5-8H,4H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyOGJVOWQTUACUNH-UHFFFAOYSA-N
XLogP3.53
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-5-ethylthiophene-3-carboxylic acid
CID 21230639
3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid
CID 120522327
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid
CID 82546270
3-[(2-ethoxybenzoyl)amino]-4-methylbenzoic acid
CID 16789136
3-[(2-fluoro-5-methylbenzoyl)amino]-4-methylbenzoic acid
CID 62514248
4-methyl-3-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]benzoic acid
CID 115590008
5-ethyl-2-[(2-hydroxy-4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 63616191
5-ethyl-2-[(3-hydroxy-2-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 82810194
5-ethyl-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 63616184
5-ethyl-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 63616189
3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid
CID 119219462

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid (CID 39164483) is 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid is CCc1cc(C(=O)Nc2cc(C(=O)O)ccc2C)c(NC(C)=O)s1.
What is the InChIKey of 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid?
The InChIKey is OGJVOWQTUACUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-4-12-8-13(16(24-12)18-10(3)20)15(21)19-14-7-11(17(22)23)6-5-9(14)2/h5-8H,4H2,1-3H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid?
3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid has a molecular weight of 346.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 39164483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).