2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one

C19H15ClN2O2S — CID 16537905

IUPAC2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCC(=O)c2cccc(Cl)c2)nc2ccccc2c1=O
InChIInChI=1S/C19H15ClN2O2S/c1-2-10-22-18(24)15-8-3-4-9-16(15)21-19(22)25-12-17(23)13-6-5-7-14(20)11-13/h2-9,11H,1,10,12H2
InChIKeyFUTKORPZRHGTLM-UHFFFAOYSA-N
MW370.86 g/mol
LogP4.21
Rot. Bonds6

About 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one

2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one (PubChem CID 16537905) has the molecular formula C19H15ClN2O2S and a molecular weight of 370.86 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
PubChem CID16537905
Molecular FormulaC19H15ClN2O2S
Molecular Weight370.86 g/mol
Exact Mass370.05
IUPAC Name2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCC(=O)c2cccc(Cl)c2)nc2ccccc2c1=O
InChIInChI=1S/C19H15ClN2O2S/c1-2-10-22-18(24)15-8-3-4-9-16(15)21-19(22)25-12-17(23)13-6-5-7-14(20)11-13/h2-9,11H,1,10,12H2
InChIKeyFUTKORPZRHGTLM-UHFFFAOYSA-N
XLogP4.21
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 54.21
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

N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407357
4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile
CID 2386839
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 112780592
3-[(2S)-butan-2-yl]-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2529545
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2084323
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one
CID 22589661
3-ethyl-2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8675671
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 769355
N-[3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 171855267
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one (CID 16537905) is 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCC(=O)c2cccc(Cl)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The InChIKey is FUTKORPZRHGTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2S/c1-2-10-22-18(24)15-8-3-4-9-16(15)21-19(22)25-12-17(23)13-6-5-7-14(20)11-13/h2-9,11H,1,10,12H2.
What are the key properties of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one has a molecular weight of 370.86 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 16537905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).