5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid

C15H15NO3S2 — CID 63172490

IUPAC5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(NC(=O)CSc2ccccc2C)s1
InChIInChI=1S/C15H15NO3S2/c1-9-5-3-4-6-12(9)20-8-13(17)16-14-11(15(18)19)7-10(2)21-14/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAYFDVGXBJXBJLK-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.79
Rot. Bonds5

About 5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid

5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid (PubChem CID 63172490) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid
PubChem CID63172490
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(NC(=O)CSc2ccccc2C)s1
InChIInChI=1S/C15H15NO3S2/c1-9-5-3-4-6-12(9)20-8-13(17)16-14-11(15(18)19)7-10(2)21-14/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAYFDVGXBJXBJLK-UHFFFAOYSA-N
XLogP3.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid
CID 63615175
2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid
CID 24859424
2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid
CID 55249535
6-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyridine-3-carboxylic acid
CID 61318371
5-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 63616317
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid
CID 28858761
2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid
CID 4907237
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 51151024
2-[(2,6-dihydroxybenzoyl)amino]-5-methylthiophene-3-carboxylic acid
CID 107688003
N-(4-fluorophenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 5051825
2-[(3,4-dimethylbenzoyl)amino]-5-methylthiophene-3-carboxylic acid
CID 28858667
2-(2-methylphenyl)sulfanyl-N-pyridin-4-ylacetamide
CID 4215609

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid (CID 63172490) is 5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid is Cc1cc(C(=O)O)c(NC(=O)CSc2ccccc2C)s1.
What is the InChIKey of 5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid?
The InChIKey is AYFDVGXBJXBJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-9-5-3-4-6-12(9)20-8-13(17)16-14-11(15(18)19)7-10(2)21-14/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid?
5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63172490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).