2-cinnolin-4-ylsulfanylpropanoic acid

C11H10N2O2S — CID 60694987

IUPAC2-cinnolin-4-ylsulfanylpropanoic acid
SMILESCC(Sc1cnnc2ccccc12)C(=O)O
InChIInChI=1S/C11H10N2O2S/c1-7(11(14)15)16-10-6-12-13-9-5-3-2-4-8(9)10/h2-7H,1H3,(H,14,15)
InChIKeyNHXSEDIFHZLBES-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.19
Rot. Bonds3

About 2-cinnolin-4-ylsulfanylpropanoic acid

2-cinnolin-4-ylsulfanylpropanoic acid (PubChem CID 60694987) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-cinnolin-4-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-cinnolin-4-ylsulfanylpropanoic acid
PubChem CID60694987
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name2-cinnolin-4-ylsulfanylpropanoic acid
SMILESCC(Sc1cnnc2ccccc12)C(=O)O
InChIInChI=1S/C11H10N2O2S/c1-7(11(14)15)16-10-6-12-13-9-5-3-2-4-8(9)10/h2-7H,1H3,(H,14,15)
InChIKeyNHXSEDIFHZLBES-UHFFFAOYSA-N
XLogP2.19
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3-acetylphenyl)-2-cinnolin-4-ylsulfanylpropanamide
CID 25381515
2-(cinnolin-4-ylamino)-3-methylbutanoic acid
CID 63587102
4-(disulfanyl)cinnoline
CID 91084277
3-cinnolin-4-ylbutanoic acid
CID 83887029
4-(cinnolin-4-ylamino)-2-methylbutanoic acid
CID 80539553
(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 39787773
(2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid
CID 10539544
2-(2-methylphenyl)sulfanylpropanoic acid
CID 20985535
(2R)-2-quinolin-2-ylsulfanylpropanoic acid
CID 950909
2-[(cinnolin-4-ylamino)methyl]butanoic acid
CID 65226536
3-cinnolin-4-ylbutan-2-ol
CID 63587147
(2R)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid
CID 9118406

Frequently Asked Questions

What is the IUPAC name of 2-cinnolin-4-ylsulfanylpropanoic acid?
The IUPAC name of 2-cinnolin-4-ylsulfanylpropanoic acid (CID 60694987) is 2-cinnolin-4-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-cinnolin-4-ylsulfanylpropanoic acid?
The canonical SMILES for 2-cinnolin-4-ylsulfanylpropanoic acid is CC(Sc1cnnc2ccccc12)C(=O)O.
What is the InChIKey of 2-cinnolin-4-ylsulfanylpropanoic acid?
The InChIKey is NHXSEDIFHZLBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-7(11(14)15)16-10-6-12-13-9-5-3-2-4-8(9)10/h2-7H,1H3,(H,14,15).
What are the key properties of 2-cinnolin-4-ylsulfanylpropanoic acid?
2-cinnolin-4-ylsulfanylpropanoic acid has a molecular weight of 234.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cinnolin-4-ylsulfanylpropanoic acid is sourced from PubChem (CID 60694987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).