7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

C19H21ClN2O3S — CID 7739450

IUPAC7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=C1CCCC[C@@H]1Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C19H21ClN2O3S/c20-12-7-8-14-15(10-12)21-19(26-17-6-2-1-5-16(17)23)22(18(14)24)11-13-4-3-9-25-13/h7-8,10,13,17H,1-6,9,11H2/t13-,17-/m0/s1
InChIKeyWEFAZQWTAXIMGM-GUYCJALGSA-N
MW392.91 g/mol
LogP3.83
Rot. Bonds4

About 7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 7739450) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID7739450
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=C1CCCC[C@@H]1Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C19H21ClN2O3S/c20-12-7-8-14-15(10-12)21-19(26-17-6-2-1-5-16(17)23)22(18(14)24)11-13-4-3-9-25-13/h7-8,10,13,17H,1-6,9,11H2/t13-,17-/m0/s1
InChIKeyWEFAZQWTAXIMGM-GUYCJALGSA-N
XLogP3.83
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one with MolForge

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Related Compounds

7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[(3R)-2-oxooxolan-3-yl]sulfanylquinazolin-4-one
CID 7739443
methyl 4-oxo-2-[(1R)-2-oxocycloheptyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 36581105
7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601242
7-chloro-3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanylquinazolin-4-one
CID 41095575
2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7739460
7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739354
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclooctylacetamide
CID 40960765
7-chloro-3-(furan-2-ylmethyl)-2-[(1S)-2-oxocyclopentyl]sulfanylquinazolin-4-one
CID 2680002
7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739405
(2S)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanenitrile
CID 7739412
(2R)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 40744913
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7739363

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (CID 7739450) is 7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is O=C1CCCC[C@@H]1Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1.
What is the InChIKey of 7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is WEFAZQWTAXIMGM-GUYCJALGSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c20-12-7-8-14-15(10-12)21-19(26-17-6-2-1-5-16(17)23)22(18(14)24)11-13-4-3-9-25-13/h7-8,10,13,17H,1-6,9,11H2/t13-,17-/m0/s1.
What are the key properties of 7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 392.91 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 7739450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).