3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one

C17H15ClN2OS — CID 2296689

IUPAC3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2OS/c18-13-6-8-14(9-7-13)22-11-3-10-20-12-19-16-5-2-1-4-15(16)17(20)21/h1-2,4-9,12H,3,10-11H2
InChIKeyWBTFXNQZJDGMPM-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.23
Rot. Bonds5

About 3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one

3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one (PubChem CID 2296689) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one
PubChem CID2296689
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2OS/c18-13-6-8-14(9-7-13)22-11-3-10-20-12-19-16-5-2-1-4-15(16)17(20)21/h1-2,4-9,12H,3,10-11H2
InChIKeyWBTFXNQZJDGMPM-UHFFFAOYSA-N
XLogP4.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)quinazolin-4(3H)-one
CID 328621
3-(4-chlorobenzyl)quinazolin-4(3H)-one
CID 677888
3-[(phenylsulfanyl)methyl]-2,3-dihydro-5H-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 2767705
2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one
CID 135543467
3-(3-Chloro-phenyl)-3H-quinazolin-4-one
CID 322321
3-Benzyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 1815495
6-chloro-3-[2-oxo-2-(2-thienyl)ethyl]-4(3H)-quinazolinone
CID 852112
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2088054
7-[(7-Chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2434448
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 2440442
3-(4-Chlorophenyl)-2-prop-2-ynylsulfanylquinazolin-4-one
CID 2731332
3-{3-[(4-methylphenyl)sulfanyl]propyl}-4(3H)-quinazolinone
CID 2994115

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one?
The IUPAC name of 3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one (CID 2296689) is 3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one is O=c1c2ccccc2ncn1CCCSc1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one?
The InChIKey is WBTFXNQZJDGMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c18-13-6-8-14(9-7-13)22-11-3-10-20-12-19-16-5-2-1-4-15(16)17(20)21/h1-2,4-9,12H,3,10-11H2.
What are the key properties of 3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one?
3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one has a molecular weight of 330.84 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)sulfanylpropyl]quinazolin-4-one is sourced from PubChem (CID 2296689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).