2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid

C15H14N2O3S — CID 61300890

IUPAC2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
SMILESO=C(CCSc1cc(C(=O)O)ccn1)Nc1ccccc1
InChIInChI=1S/C15H14N2O3S/c18-13(17-12-4-2-1-3-5-12)7-9-21-14-10-11(15(19)20)6-8-16-14/h1-6,8,10H,7,9H2,(H,17,18)(H,19,20)
InChIKeySCVRTXNFTHMRIH-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.90
Rot. Bonds6

About 2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid

2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid (PubChem CID 61300890) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
PubChem CID61300890
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
SMILESO=C(CCSc1cc(C(=O)O)ccn1)Nc1ccccc1
InChIInChI=1S/C15H14N2O3S/c18-13(17-12-4-2-1-3-5-12)7-9-21-14-10-11(15(19)20)6-8-16-14/h1-6,8,10H,7,9H2,(H,17,18)(H,19,20)
InChIKeySCVRTXNFTHMRIH-UHFFFAOYSA-N
XLogP2.90
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid (CID 61300890) is 2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid is O=C(CCSc1cc(C(=O)O)ccn1)Nc1ccccc1.
What is the InChIKey of 2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid?
The InChIKey is SCVRTXNFTHMRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c18-13(17-12-4-2-1-3-5-12)7-9-21-14-10-11(15(19)20)6-8-16-14/h1-6,8,10H,7,9H2,(H,17,18)(H,19,20).
What are the key properties of 2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid?
2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 61300890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).