3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one

C18H13ClN2OS — CID 2569838

IUPAC3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one
SMILESC#CCSc1nc2ccccc2c(=O)n1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C18H13ClN2OS/c1-3-10-23-18-20-16-7-5-4-6-14(16)17(22)21(18)13-9-8-12(2)15(19)11-13/h1,4-9,11H,10H2,2H3
InChIKeyYRBBDQFKDVAPMQ-UHFFFAOYSA-N
MW340.84 g/mol
LogP4.07
Rot. Bonds3

About 3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one

3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one (PubChem CID 2569838) has the molecular formula C18H13ClN2OS and a molecular weight of 340.84 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one
PubChem CID2569838
Molecular FormulaC18H13ClN2OS
Molecular Weight340.84 g/mol
Exact Mass340.04
IUPAC Name3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one
SMILESC#CCSc1nc2ccccc2c(=O)n1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C18H13ClN2OS/c1-3-10-23-18-20-16-7-5-4-6-14(16)17(22)21(18)13-9-8-12(2)15(19)11-13/h1,4-9,11H,10H2,2H3
InChIKeyYRBBDQFKDVAPMQ-UHFFFAOYSA-N
XLogP4.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methylphenyl)-2-[2-(dimethylamino)ethylsulfanyl]quinazolin-4-one
CID 15707810
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 23766704
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 2095376
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 23854365
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 23735409
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1304820
3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2729986
3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 2451777
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
CID 33113620
3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27908748
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 2680866
3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2607811

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one (CID 2569838) is 3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one is C#CCSc1nc2ccccc2c(=O)n1-c1ccc(C)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one?
The InChIKey is YRBBDQFKDVAPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2OS/c1-3-10-23-18-20-16-7-5-4-6-14(16)17(22)21(18)13-9-8-12(2)15(19)11-13/h1,4-9,11H,10H2,2H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one?
3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one has a molecular weight of 340.84 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one is sourced from PubChem (CID 2569838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).