2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid

C13H14N2O3S — CID 21004528

IUPAC2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid
SMILESCc1nc2ccccc2c(=O)n1CSC(C)C(=O)O
InChIInChI=1S/C13H14N2O3S/c1-8(13(17)18)19-7-15-9(2)14-11-6-4-3-5-10(11)12(15)16/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyAICMPGRBGGHHMH-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.87
Rot. Bonds4

About 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid

2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid (PubChem CID 21004528) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid
PubChem CID21004528
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid
SMILESCc1nc2ccccc2c(=O)n1CSC(C)C(=O)O
InChIInChI=1S/C13H14N2O3S/c1-8(13(17)18)19-7-15-9(2)14-11-6-4-3-5-10(11)12(15)16/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyAICMPGRBGGHHMH-UHFFFAOYSA-N
XLogP1.87
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]acetate
CID 21004517
2-(2-methyl-4-oxoquinazolin-3-yl)acetate
CID 6971388
3-(2-hydroxybutyl)-2-methylquinazolin-4-one
CID 154753235
2-methyl-3-[3-(methylamino)propyl]quinazolin-4-one
CID 30370658
(2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid
CID 10539544
2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one
CID 21004526
2-(2-methylsulfanyl-4-oxoquinazolin-3-yl)acetic acid
CID 94075132
3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one
CID 38778947
3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one
CID 47053259
ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 1414598
ethyl 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 2946564
3-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7876084

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid (CID 21004528) is 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid is Cc1nc2ccccc2c(=O)n1CSC(C)C(=O)O.
What is the InChIKey of 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid?
The InChIKey is AICMPGRBGGHHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8(13(17)18)19-7-15-9(2)14-11-6-4-3-5-10(11)12(15)16/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid?
2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid has a molecular weight of 278.33 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 21004528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).