2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one

C25H14Cl2N2O4S — CID 155814065

IUPAC2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C25H14Cl2N2O4S/c26-15-10-14-11-18(24(32)33-22(14)19(27)12-15)21(30)13-34-25-28-20-9-5-4-8-17(20)23(31)29(25)16-6-2-1-3-7-16/h1-12H,13H2
InChIKeyHAORWSDLBZFGBT-UHFFFAOYSA-N
MW509.37 g/mol
LogP5.77
Rot. Bonds5

About 2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one

2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (PubChem CID 155814065) has the molecular formula C25H14Cl2N2O4S and a molecular weight of 509.37 g/mol. Its IUPAC name is 2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
PubChem CID155814065
Molecular FormulaC25H14Cl2N2O4S
Molecular Weight509.37 g/mol
Exact Mass508.01
IUPAC Name2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C25H14Cl2N2O4S/c26-15-10-14-11-18(24(32)33-22(14)19(27)12-15)21(30)13-34-25-28-20-9-5-4-8-17(20)23(31)29(25)16-6-2-1-3-7-16/h1-12H,13H2
InChIKeyHAORWSDLBZFGBT-UHFFFAOYSA-N
XLogP5.77
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.37
LogP ≤ 55.77
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-chloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 155812468
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-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 39855329
6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2983129
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797
3-(3-chloro-4-fluorophenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 3989691
(2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate
CID 4913017
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802
3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2809763

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (CID 155814065) is 2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cc2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of 2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is HAORWSDLBZFGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2N2O4S/c26-15-10-14-11-18(24(32)33-22(14)19(27)12-15)21(30)13-34-25-28-20-9-5-4-8-17(20)23(31)29(25)16-6-2-1-3-7-16/h1-12H,13H2.
What are the key properties of 2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 509.37 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 155814065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).