6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C15H14N2O3S — CID 61304933

IUPAC6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCc1cccc(NC(=O)CSc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C15H14N2O3S/c1-10-3-2-4-12(7-10)17-13(18)9-21-14-6-5-11(8-16-14)15(19)20/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyNHIWTAHSLWWJOK-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.82
Rot. Bonds5

About 6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 61304933) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID61304933
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCc1cccc(NC(=O)CSc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C15H14N2O3S/c1-10-3-2-4-12(7-10)17-13(18)9-21-14-6-5-11(8-16-14)15(19)20/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyNHIWTAHSLWWJOK-UHFFFAOYSA-N
XLogP2.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 28513538
6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 46262434
N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
6-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304760
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 701583
6-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61301472
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 24701812
N-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712248
N-(3-methylphenyl)-2-[(5-methyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 123185747
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 712610
2-[(5-amino-2-pyridinyl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 43301325
6-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304755

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 61304933) is 6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is Cc1cccc(NC(=O)CSc2ccc(C(=O)O)cn2)c1.
What is the InChIKey of 6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is NHIWTAHSLWWJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-3-2-4-12(7-10)17-13(18)9-21-14-6-5-11(8-16-14)15(19)20/h2-8H,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 61304933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).