2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid

C13H12N2O3S — CID 104569029

IUPAC2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cccc2cccnc12
InChIInChI=1S/C13H12N2O3S/c16-11(7-19-8-12(17)18)15-10-5-1-3-9-4-2-6-14-13(9)10/h1-6H,7-8H2,(H,15,16)(H,17,18)
InChIKeyIYGBRXXYCMGGMQ-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.99
Rot. Bonds5

About 2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid

2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid (PubChem CID 104569029) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid
PubChem CID104569029
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cccc2cccnc12
InChIInChI=1S/C13H12N2O3S/c16-11(7-19-8-12(17)18)15-10-5-1-3-9-4-2-6-14-13(9)10/h1-6H,7-8H2,(H,15,16)(H,17,18)
InChIKeyIYGBRXXYCMGGMQ-UHFFFAOYSA-N
XLogP1.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-quinolin-8-ylacetamide
CID 175257606
2-[(3-bromophenyl)methylsulfanyl]-N-quinolin-8-ylacetamide
CID 1381063
2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569324
2-(4-hydroxyphenyl)-N-quinolin-8-ylacetamide
CID 78837371
2-nitro-N-quinolin-8-ylacetamide
CID 108814489
N-quinolin-8-ylhex-3-enamide
CID 151663814
methyl 4-oxo-4-(quinolin-8-ylamino)butanoate
CID 47150813
2-(4-pyrazol-1-ylphenyl)-N-quinolin-8-ylacetamide
CID 47035823
N-quinolin-8-ylundecanamide
CID 3567928
2-(2-methoxyethylamino)-N-quinolin-8-ylacetamide
CID 79282594
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
N-cyclopentyl-N'-quinolin-8-ylpropanediamide
CID 108942283

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid (CID 104569029) is 2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1cccc2cccnc12.
What is the InChIKey of 2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid?
The InChIKey is IYGBRXXYCMGGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-11(7-19-8-12(17)18)15-10-5-1-3-9-4-2-6-14-13(9)10/h1-6H,7-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid?
2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid has a molecular weight of 276.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid is sourced from PubChem (CID 104569029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).