6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one

C21H19ClN2O2S — CID 2487800

IUPAC6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(S[C@@H](C)C(=O)c2ccc(C)cc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C21H19ClN2O2S/c1-4-11-24-20(26)17-12-16(22)9-10-18(17)23-21(24)27-14(3)19(25)15-7-5-13(2)6-8-15/h4-10,12,14H,1,11H2,2-3H3/t14-/m0/s1
InChIKeyPTIAUZBGLDBKCZ-AWEZNQCLSA-N
MW398.92 g/mol
LogP4.91
Rot. Bonds6

About 6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one

6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one (PubChem CID 2487800) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
PubChem CID2487800
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(S[C@@H](C)C(=O)c2ccc(C)cc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C21H19ClN2O2S/c1-4-11-24-20(26)17-12-16(22)9-10-18(17)23-21(24)27-14(3)19(25)15-7-5-13(2)6-8-15/h4-10,12,14H,1,11H2,2-3H3/t14-/m0/s1
InChIKeyPTIAUZBGLDBKCZ-AWEZNQCLSA-N
XLogP4.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4814028
methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate
CID 7691801
(2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclopropylpropanamide
CID 7691782
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 4819988
2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 9407437
(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile
CID 2487836
2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24558937
(2R)-N-carbamoyl-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-3-methylbutanamide
CID 7691781
(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2563082
(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 40795255
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide
CID 4819433
5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2589567

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one (CID 2487800) is 6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one is C=CCn1c(S[C@@H](C)C(=O)c2ccc(C)cc2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The InChIKey is PTIAUZBGLDBKCZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-4-11-24-20(26)17-12-16(22)9-10-18(17)23-21(24)27-14(3)19(25)15-7-5-13(2)6-8-15/h4-10,12,14H,1,11H2,2-3H3/t14-/m0/s1.
What are the key properties of 6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one has a molecular weight of 398.92 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 2487800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).