N-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

C24H19ClFN3O4S — CID 2810753

IUPACN-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESCOc1cc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)n(-c3ccccc3)c(=O)c2cc1OC
InChIInChI=1S/C24H19ClFN3O4S/c1-32-20-11-16-19(12-21(20)33-2)28-24(29(23(16)31)15-6-4-3-5-7-15)34-13-22(30)27-14-8-9-18(26)17(25)10-14/h3-12H,13H2,1-2H3,(H,27,30)
InChIKeyWMISRCHCPKTYQT-UHFFFAOYSA-N
MW499.95 g/mol
LogP4.93
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

N-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (PubChem CID 2810753) has the molecular formula C24H19ClFN3O4S and a molecular weight of 499.95 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
PubChem CID2810753
Molecular FormulaC24H19ClFN3O4S
Molecular Weight499.95 g/mol
Exact Mass499.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESCOc1cc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)n(-c3ccccc3)c(=O)c2cc1OC
InChIInChI=1S/C24H19ClFN3O4S/c1-32-20-11-16-19(12-21(20)33-2)28-24(29(23(16)31)15-6-4-3-5-7-15)34-13-22(30)27-14-8-9-18(26)17(25)10-14/h3-12H,13H2,1-2H3,(H,27,30)
InChIKeyWMISRCHCPKTYQT-UHFFFAOYSA-N
XLogP4.93
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (CID 2810753) is N-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is COc1cc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)n(-c3ccccc3)c(=O)c2cc1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is WMISRCHCPKTYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O4S/c1-32-20-11-16-19(12-21(20)33-2)28-24(29(23(16)31)15-6-4-3-5-7-15)34-13-22(30)27-14-8-9-18(26)17(25)10-14/h3-12H,13H2,1-2H3,(H,27,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
N-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 499.95 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(6,7-dimethoxy-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2810753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).