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

C17H11ClN2OS — CID 2731332

IUPAC3-(4-chlorophenyl)-2-prop-2-ynylsulfanylquinazolin-4-one
SMILESC#CCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN2OS/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/h1,3-10H,11H2
InChIKeyOJTZTGYZOSEBEW-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.76
Rot. Bonds3

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

3-(4-chlorophenyl)-2-prop-2-ynylsulfanylquinazolin-4-one (PubChem CID 2731332) has the molecular formula C17H11ClN2OS and a molecular weight of 326.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-prop-2-ynylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-prop-2-ynylsulfanylquinazolin-4-one
PubChem CID2731332
Molecular FormulaC17H11ClN2OS
Molecular Weight326.81 g/mol
Exact Mass326.03
IUPAC Name3-(4-chlorophenyl)-2-prop-2-ynylsulfanylquinazolin-4-one
SMILESC#CCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN2OS/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/h1,3-10H,11H2
InChIKeyOJTZTGYZOSEBEW-UHFFFAOYSA-N
XLogP3.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-prop-2-ynylsulfanylquinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-prop-2-ynylsulfanylquinazolin-4-one (CID 2731332) is 3-(4-chlorophenyl)-2-prop-2-ynylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-prop-2-ynylsulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-prop-2-ynylsulfanylquinazolin-4-one is C#CCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-prop-2-ynylsulfanylquinazolin-4-one?
The InChIKey is OJTZTGYZOSEBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2OS/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/h1,3-10H,11H2.
What are the key properties of 3-(4-chlorophenyl)-2-prop-2-ynylsulfanylquinazolin-4-one?
3-(4-chlorophenyl)-2-prop-2-ynylsulfanylquinazolin-4-one has a molecular weight of 326.81 g/mol, XLogP of 3.76, 3 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-ynylsulfanylquinazolin-4-one is sourced from PubChem (CID 2731332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).