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

C15H14N2O3S — CID 3238976

IUPAC2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCN(C(=O)CSc1ncccc1C(=O)O)c1ccccc1
InChIInChI=1S/C15H14N2O3S/c1-17(11-6-3-2-4-7-11)13(18)10-21-14-12(15(19)20)8-5-9-16-14/h2-9H,10H2,1H3,(H,19,20)
InChIKeyIMJBHGWMHBURHJ-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.53
Rot. Bonds5

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

2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 3238976) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID3238976
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCN(C(=O)CSc1ncccc1C(=O)O)c1ccccc1
InChIInChI=1S/C15H14N2O3S/c1-17(11-6-3-2-4-7-11)13(18)10-21-14-12(15(19)20)8-5-9-16-14/h2-9H,10H2,1H3,(H,19,20)
InChIKeyIMJBHGWMHBURHJ-UHFFFAOYSA-N
XLogP2.53
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 3238976) is 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is CN(C(=O)CSc1ncccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is IMJBHGWMHBURHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-17(11-6-3-2-4-7-11)13(18)10-21-14-12(15(19)20)8-5-9-16-14/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 3238976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).