3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one

C17H13ClN2OS — CID 8007787

IUPAC3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one
SMILESC=CCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2OS/c1-2-11-22-17-19-15-6-4-3-5-14(15)16(21)20(17)13-9-7-12(18)8-10-13/h2-10H,1,11H2
InChIKeyNPWNSDNVYYPLNR-UHFFFAOYSA-N
MW328.82 g/mol
LogP4.32
Rot. Bonds4

About 3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one

3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one (PubChem CID 8007787) has the molecular formula C17H13ClN2OS and a molecular weight of 328.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one
PubChem CID8007787
Molecular FormulaC17H13ClN2OS
Molecular Weight328.82 g/mol
Exact Mass328.04
IUPAC Name3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one
SMILESC=CCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2OS/c1-2-11-22-17-19-15-6-4-3-5-14(15)16(21)20(17)13-9-7-12(18)8-10-13/h2-10H,1,11H2
InChIKeyNPWNSDNVYYPLNR-UHFFFAOYSA-N
XLogP4.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 4809917
6-hydroxy-3-phenyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 177325805
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
3-methyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 2138889
5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 2561551
2-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 1418230
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 2595053
N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878774
2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 6133298
N-(4-chloro-2-fluorophenyl)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3951706
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one (CID 8007787) is 3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one is C=CCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one?
The InChIKey is NPWNSDNVYYPLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS/c1-2-11-22-17-19-15-6-4-3-5-14(15)16(21)20(17)13-9-7-12(18)8-10-13/h2-10H,1,11H2.
What are the key properties of 3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one?
3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one has a molecular weight of 328.82 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one is sourced from PubChem (CID 8007787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).