7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

C21H21ClN2O2S — CID 7739354

IUPAC7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESCc1ccc(CSc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-14-4-6-15(7-5-14)13-27-21-23-19-11-16(22)8-9-18(19)20(25)24(21)12-17-3-2-10-26-17/h4-9,11,17H,2-3,10,12-13H2,1H3/t17-/m0/s1
InChIKeySKIPVCGHPKSSEU-KRWDZBQOSA-N
MW400.93 g/mol
LogP4.83
Rot. Bonds5

About 7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 7739354) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID7739354
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESCc1ccc(CSc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-14-4-6-15(7-5-14)13-27-21-23-19-11-16(22)8-9-18(19)20(25)24(21)12-17-3-2-10-26-17/h4-9,11,17H,2-3,10,12-13H2,1H3/t17-/m0/s1
InChIKeySKIPVCGHPKSSEU-KRWDZBQOSA-N
XLogP4.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-2-[(4-methylphenyl)methylsulfanyl]-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-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601242
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 42585003
7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 17469811
7-chloro-3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanylquinazolin-4-one
CID 41095575
2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 50806605
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7739363
2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7739460
7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739405
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclooctylacetamide
CID 40960765
7-chloro-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739450
(2S)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanenitrile
CID 7739412

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (CID 7739354) is 7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is Cc1ccc(CSc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)cc1.
What is the InChIKey of 7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is SKIPVCGHPKSSEU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-14-4-6-15(7-5-14)13-27-21-23-19-11-16(22)8-9-18(19)20(25)24(21)12-17-3-2-10-26-17/h4-9,11,17H,2-3,10,12-13H2,1H3/t17-/m0/s1.
What are the key properties of 7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 400.93 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 7739354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).