4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid

C13H13NO3S — CID 19046720

IUPAC4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C13H13NO3S/c15-12(16)6-3-7-18-11-8-9-4-1-2-5-10(9)14-13(11)17/h1-2,4-5,8H,3,6-7H2,(H,14,17)(H,15,16)
InChIKeyAXSBYCOVAAEXLM-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.48
Rot. Bonds5

About 4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid

4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid (PubChem CID 19046720) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid
PubChem CID19046720
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C13H13NO3S/c15-12(16)6-3-7-18-11-8-9-4-1-2-5-10(9)14-13(11)17/h1-2,4-5,8H,3,6-7H2,(H,14,17)(H,15,16)
InChIKeyAXSBYCOVAAEXLM-UHFFFAOYSA-N
XLogP2.48
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 18795791
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CID 54343320
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
CID 18795732
19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
CID 18796193
11-phenylsulfanylundecanoic acid
CID 4109674
3-[(2-oxo-1H-quinolin-3-yl)methylamino]-3-phenylpropanoic acid
CID 166226957
4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene
CID 174808423
2-[(2-oxo-1H-quinoline-3-carbonyl)amino]acetic acid
CID 66951790
3-hydroxy-1H-quinolin-2-one
CID 162237175
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CID 818159

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid (CID 19046720) is 4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid is O=C(O)CCCSc1cc2ccccc2[nH]c1=O.
What is the InChIKey of 4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid?
The InChIKey is AXSBYCOVAAEXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c15-12(16)6-3-7-18-11-8-9-4-1-2-5-10(9)14-13(11)17/h1-2,4-5,8H,3,6-7H2,(H,14,17)(H,15,16).
What are the key properties of 4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid?
4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 19046720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).