2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid

C13H13FN2O2S — CID 165499169

IUPAC2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid
SMILESCC(C)c1nc(SCC(=O)O)c2cc(F)ccc2n1
InChIInChI=1S/C13H13FN2O2S/c1-7(2)12-15-10-4-3-8(14)5-9(10)13(16-12)19-6-11(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyZEBUGLHCUFJUSA-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.07
Rot. Bonds4

About 2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid

2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid (PubChem CID 165499169) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid
PubChem CID165499169
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid
SMILESCC(C)c1nc(SCC(=O)O)c2cc(F)ccc2n1
InChIInChI=1S/C13H13FN2O2S/c1-7(2)12-15-10-4-3-8(14)5-9(10)13(16-12)19-6-11(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyZEBUGLHCUFJUSA-UHFFFAOYSA-N
XLogP3.07
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid
CID 1136287
2-[1-(1-cyclopropylethyl)-5-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 43661385
2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid
CID 165499128
2-(5-fluoro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 43661245
2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid
CID 21003890
2-(7-fluoroquinolin-4-yl)sulfanylacetic acid
CID 54773018
2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 82940270
3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride
CID 56727752
N'-[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]-3-methylbenzohydrazide
CID 1167934
4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 16777641
2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid
CID 165499127
2-(4-methyl-6-propan-2-ylquinolin-2-yl)sulfanylacetic acid
CID 43840423

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid (CID 165499169) is 2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid is CC(C)c1nc(SCC(=O)O)c2cc(F)ccc2n1.
What is the InChIKey of 2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid?
The InChIKey is ZEBUGLHCUFJUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-7(2)12-15-10-4-3-8(14)5-9(10)13(16-12)19-6-11(17)18/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid?
2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid has a molecular weight of 280.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 165499169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).