3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one

C21H21ClN2O2S — CID 7227457

IUPAC3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
SMILESCC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-21(2,3)18(25)13-27-20-23-17-7-5-4-6-16(17)19(26)24(20)12-14-8-10-15(22)11-9-14/h4-11H,12-13H2,1-3H3
InChIKeyQNPVRTBDQLYRRF-UHFFFAOYSA-N
MW400.93 g/mol
LogP4.81
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one

3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one (PubChem CID 7227457) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
PubChem CID7227457
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
SMILESCC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-21(2,3)18(25)13-27-20-23-17-7-5-4-6-16(17)19(26)24(20)12-14-8-10-15(22)11-9-14/h4-11H,12-13H2,1-3H3
InChIKeyQNPVRTBDQLYRRF-UHFFFAOYSA-N
XLogP4.81
TPSA51.96 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 ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 46786885
3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41101899
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 46925240
N-(3-acetamidophenyl)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925278
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467
methyl 2-[[2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925233
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 8017652
N'-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-chlorobenzohydrazide
CID 3308444
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 98484425
4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351136

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one (CID 7227457) is 3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one is CC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one?
The InChIKey is QNPVRTBDQLYRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-21(2,3)18(25)13-27-20-23-17-7-5-4-6-16(17)19(26)24(20)12-14-8-10-15(22)11-9-14/h4-11H,12-13H2,1-3H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one?
3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one has a molecular weight of 400.93 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one is sourced from PubChem (CID 7227457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).