3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid

C13H14N2O2S — CID 3672897

IUPAC3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid
SMILESCC(C)C(Sc1ncnc2ccccc12)C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-8(2)11(13(16)17)18-12-9-5-3-4-6-10(9)14-7-15-12/h3-8,11H,1-2H3,(H,16,17)
InChIKeyMMTRXNPQSGVRLY-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.83
Rot. Bonds4

About 3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid

3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid (PubChem CID 3672897) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid
PubChem CID3672897
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid
SMILESCC(C)C(Sc1ncnc2ccccc12)C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-8(2)11(13(16)17)18-12-9-5-3-4-6-10(9)14-7-15-12/h3-8,11H,1-2H3,(H,16,17)
InChIKeyMMTRXNPQSGVRLY-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-N-methyl-2-quinazolin-4-ylsulfanylacetamide
CID 2379159
4-((3-Methylbenzyl)thio)quinazoline
CID 7117226
3-(2-Methylquinazolin-4-yl)sulfanylpropanoic acid
CID 588806
4-Benzylthioquinazoline
CID 248346
(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-acetic acid ethyl ester
CID 644454
(2-Isopropyl-quinazolin-4-ylsulfanyl)-acetic acid methyl ester
CID 652110
(2-Ethyl-quinazolin-4-ylsulfanyl)-acetic acid ethyl ester
CID 654420
[(4,6-Dimethyl-2-quinazolinyl)thio]acetic acid
CID 752288
Methyl [(2-phenylquinazolin-4-yl)sulfanyl]acetate
CID 865071
(6-Fluoro-2-phenyl-quinazolin-4-ylsulfanyl)-acetic acid methyl ester
CID 865077
(6-Fluoro-2-phenyl-quinazolin-4-ylsulfanyl)-acetic acid ethyl ester
CID 865078
Propan-2-yl 2-(2-ethylquinazolin-4-yl)sulfanylacetate
CID 1434993

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid (CID 3672897) is 3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid is CC(C)C(Sc1ncnc2ccccc12)C(=O)O.
What is the InChIKey of 3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid?
The InChIKey is MMTRXNPQSGVRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8(2)11(13(16)17)18-12-9-5-3-4-6-10(9)14-7-15-12/h3-8,11H,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid?
3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-quinazolin-4-ylsulfanylbutanoic acid is sourced from PubChem (CID 3672897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).