2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid

C12H12N2O2S — CID 114788764

IUPAC2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid
SMILESCC(C)(Sc1ncc2ccccc2n1)C(=O)O
InChIInChI=1S/C12H12N2O2S/c1-12(2,10(15)16)17-11-13-7-8-5-3-4-6-9(8)14-11/h3-7H,1-2H3,(H,15,16)
InChIKeyJOLSAEHCHKUHGP-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.59
Rot. Bonds3

About 2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid

2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid (PubChem CID 114788764) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid
PubChem CID114788764
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid
SMILESCC(C)(Sc1ncc2ccccc2n1)C(=O)O
InChIInChI=1S/C12H12N2O2S/c1-12(2,10(15)16)17-11-13-7-8-5-3-4-6-9(8)14-11/h3-7H,1-2H3,(H,15,16)
InChIKeyJOLSAEHCHKUHGP-UHFFFAOYSA-N
XLogP2.59
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
CID 82237250
2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid
CID 114788767
3-quinazolin-2-ylsulfanylbutan-1-ol
CID 114789384
2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid
CID 114788766
3-methyl-3-(quinazolin-2-ylamino)butanamide
CID 106097327
2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid
CID 70650330
2,2,3-trimethyl-3-(quinolin-2-ylamino)butanoic acid
CID 65266135
quinazoline-2-carboxylate
CID 19006949
2-methyl-2-(2-phenylethylsulfanyl)propanoic acid
CID 81228478
methyl 2-[1-(quinazolin-2-ylsulfanylmethyl)cyclopropyl]acetate
CID 107777058
2-anilino-N-quinazolin-2-ylacetamide
CID 174985574
2-(5-bromoisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid
CID 106536860

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid (CID 114788764) is 2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid is CC(C)(Sc1ncc2ccccc2n1)C(=O)O.
What is the InChIKey of 2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid?
The InChIKey is JOLSAEHCHKUHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-12(2,10(15)16)17-11-13-7-8-5-3-4-6-9(8)14-11/h3-7H,1-2H3,(H,15,16).
What are the key properties of 2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid?
2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid has a molecular weight of 248.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 114788764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).