7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one

C13H11ClN2O4S — CID 166307237

IUPAC7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one
SMILESO=C1C[C@H](O)[C@@H](CSc2nc3cc(Cl)ccc3c(=O)[nH]2)O1
InChIInChI=1S/C13H11ClN2O4S/c14-6-1-2-7-8(3-6)15-13(16-12(7)19)21-5-10-9(17)4-11(18)20-10/h1-3,9-10,17H,4-5H2,(H,15,16,19)/t9-,10+/m0/s1
InChIKeyOEKKMHDHKCLJLJ-VHSXEESVSA-N
MW326.76 g/mol
LogP1.35
Rot. Bonds3

About 7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one

7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 166307237) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one
PubChem CID166307237
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one
SMILESO=C1C[C@H](O)[C@@H](CSc2nc3cc(Cl)ccc3c(=O)[nH]2)O1
InChIInChI=1S/C13H11ClN2O4S/c14-6-1-2-7-8(3-6)15-13(16-12(7)19)21-5-10-9(17)4-11(18)20-10/h1-3,9-10,17H,4-5H2,(H,15,16,19)/t9-,10+/m0/s1
InChIKeyOEKKMHDHKCLJLJ-VHSXEESVSA-N
XLogP1.35
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

(2R)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-propylpropanamide
CID 136706835
7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135722556
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
N-(4-chloro-2-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 137119586
7-chloro-2-(dimethylamino)-3H-quinazolin-4-one
CID 137287755
7-chloro-2-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]-3H-quinazolin-4-one
CID 137001388
7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
CID 135891125
4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 144584687
N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135452696
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopropylacetamide
CID 2651947
7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727
[(3S,5R,8R,9S,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate
CID 171351242

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one (CID 166307237) is 7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one is O=C1C[C@H](O)[C@@H](CSc2nc3cc(Cl)ccc3c(=O)[nH]2)O1.
What is the InChIKey of 7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is OEKKMHDHKCLJLJ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c14-6-1-2-7-8(3-6)15-13(16-12(7)19)21-5-10-9(17)4-11(18)20-10/h1-3,9-10,17H,4-5H2,(H,15,16,19)/t9-,10+/m0/s1.
What are the key properties of 7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one?
7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 326.76 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 166307237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).