2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one

C25H15ClN2O4S — CID 155812468

IUPAC2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C25H15ClN2O4S/c26-16-10-11-22-15(12-16)13-19(24(31)32-22)21(29)14-33-25-27-20-9-5-4-8-18(20)23(30)28(25)17-6-2-1-3-7-17/h1-13H,14H2
InChIKeyGOHCBYRLNQXEAE-UHFFFAOYSA-N
MW474.93 g/mol
LogP5.12
Rot. Bonds5

About 2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one

2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (PubChem CID 155812468) has the molecular formula C25H15ClN2O4S and a molecular weight of 474.93 g/mol. Its IUPAC name is 2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
PubChem CID155812468
Molecular FormulaC25H15ClN2O4S
Molecular Weight474.93 g/mol
Exact Mass474.04
IUPAC Name2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C25H15ClN2O4S/c26-16-10-11-22-15(12-16)13-19(24(31)32-22)21(29)14-33-25-27-20-9-5-4-8-18(20)23(30)28(25)17-6-2-1-3-7-17/h1-13H,14H2
InChIKeyGOHCBYRLNQXEAE-UHFFFAOYSA-N
XLogP5.12
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.93
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 155814065
2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2358352
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 18196963
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802
3-(3-chlorophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16500225
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 39855329
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
N-(4-chloro-2-fluorophenyl)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3951706
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
CID 16500228
6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2983129

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (CID 155812468) is 2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is GOHCBYRLNQXEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN2O4S/c26-16-10-11-22-15(12-16)13-19(24(31)32-22)21(29)14-33-25-27-20-9-5-4-8-18(20)23(30)28(25)17-6-2-1-3-7-17/h1-13H,14H2.
What are the key properties of 2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 474.93 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 155812468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).