(2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid

C13H14N2O2S — CID 7454509

IUPAC(2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid
SMILESCC[C@@H](Sc1nc(C)nc2ccccc12)C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-3-11(13(16)17)18-12-9-6-4-5-7-10(9)14-8(2)15-12/h4-7,11H,3H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyXPNJXRTXGVRMAU-LLVKDONJSA-N
MW262.33 g/mol
LogP2.89
Rot. Bonds4

About (2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid

(2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid (PubChem CID 7454509) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is (2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid
PubChem CID7454509
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name(2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid
SMILESCC[C@@H](Sc1nc(C)nc2ccccc12)C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-3-11(13(16)17)18-12-9-6-4-5-7-10(9)14-8(2)15-12/h4-7,11H,3H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyXPNJXRTXGVRMAU-LLVKDONJSA-N
XLogP2.89
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 78452543
2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid
CID 105354875
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7145064
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7145059
(2R)-2-(2-methylquinazolin-4-yl)sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7283972
2-quinazolin-4-ylsulfanylpentanoic acid
CID 83038001
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
CID 7145311
N,N-dimethyl-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 84601738
(2S)-N-carbamoyl-3-methyl-2-(2-methylquinazolin-4-yl)sulfanylbutanamide
CID 7144979
(2R)-N-(4-acetamidophenyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7133858
N-[(4-fluorophenyl)methyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 78667491

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid?
The IUPAC name of (2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid (CID 7454509) is (2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid is CC[C@@H](Sc1nc(C)nc2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid?
The InChIKey is XPNJXRTXGVRMAU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-3-11(13(16)17)18-12-9-6-4-5-7-10(9)14-8(2)15-12/h4-7,11H,3H2,1-2H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid?
(2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid is sourced from PubChem (CID 7454509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).