3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one

C26H23ClN2O2S — CID 2451745

IUPAC3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESCc1ccc(C(=O)[C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)cc1C
InChIInChI=1S/C26H23ClN2O2S/c1-16-9-10-20(13-17(16)2)24(30)18(3)32-26-28-23-14-21(27)11-12-22(23)25(31)29(26)15-19-7-5-4-6-8-19/h4-14,18H,15H2,1-3H3/t18-/m1/s1
InChIKeyUREGOFTVGMMWLK-GOSISDBHSA-N
MW463.00 g/mol
LogP6.08
Rot. Bonds6

About 3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one

3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one (PubChem CID 2451745) has the molecular formula C26H23ClN2O2S and a molecular weight of 463.00 g/mol. Its IUPAC name is 3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
PubChem CID2451745
Molecular FormulaC26H23ClN2O2S
Molecular Weight463.00 g/mol
Exact Mass462.12
IUPAC Name3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESCc1ccc(C(=O)[C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)cc1C
InChIInChI=1S/C26H23ClN2O2S/c1-16-9-10-20(13-17(16)2)24(30)18(3)32-26-28-23-14-21(27)11-12-22(23)25(31)29(26)15-19-7-5-4-6-8-19/h4-14,18H,15H2,1-3H3/t18-/m1/s1
InChIKeyUREGOFTVGMMWLK-GOSISDBHSA-N
XLogP6.08
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.00
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-benzyl-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 5131440
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856965
3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one
CID 2402566
N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 112780266
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284389
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2087664
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 2487272
ethyl 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 2946564
ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 1414598
2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 92864856
2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2096661
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2096660

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The IUPAC name of 3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one (CID 2451745) is 3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one is Cc1ccc(C(=O)[C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)cc1C.
What is the InChIKey of 3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The InChIKey is UREGOFTVGMMWLK-GOSISDBHSA-N. The full InChI is InChI=1S/C26H23ClN2O2S/c1-16-9-10-20(13-17(16)2)24(30)18(3)32-26-28-23-14-21(27)11-12-22(23)25(31)29(26)15-19-7-5-4-6-8-19/h4-14,18H,15H2,1-3H3/t18-/m1/s1.
What are the key properties of 3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one has a molecular weight of 463.00 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one is sourced from PubChem (CID 2451745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).