2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide

C25H20F3N3O2S — CID 41326830

IUPAC2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESC[C@H](c1ccc(F)cc1)N(C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C25H20F3N3O2S/c1-15(16-7-9-17(26)10-8-16)30(2)23(32)14-34-25-29-21-6-4-3-5-19(21)24(33)31(25)22-12-11-18(27)13-20(22)28/h3-13,15H,14H2,1-2H3/t15-/m1/s1
InChIKeyFLLPZCSLTPAMDX-OAHLLOKOSA-N
MW483.52 g/mol
LogP5.11
Rot. Bonds6

About 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide

2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide (PubChem CID 41326830) has the molecular formula C25H20F3N3O2S and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
PubChem CID41326830
Molecular FormulaC25H20F3N3O2S
Molecular Weight483.52 g/mol
Exact Mass483.12
IUPAC Name2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESC[C@H](c1ccc(F)cc1)N(C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C25H20F3N3O2S/c1-15(16-7-9-17(26)10-8-16)30(2)23(32)14-34-25-29-21-6-4-3-5-19(21)24(33)31(25)22-12-11-18(27)13-20(22)28/h3-13,15H,14H2,1-2H3/t15-/m1/s1
InChIKeyFLLPZCSLTPAMDX-OAHLLOKOSA-N
XLogP5.11
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 16532167
N-benzyl-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2586169
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 24570326
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 46668886
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652421
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4288097
3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 32698535
3-(2,4-difluorophenyl)-2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 24618176
3-(2,4-difluorophenyl)-2-propan-2-ylsulfanylquinazolin-4-one
CID 2365337
3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41124096
3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one
CID 2414993

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide (CID 41326830) is 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide is C[C@H](c1ccc(F)cc1)N(C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F.
What is the InChIKey of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The InChIKey is FLLPZCSLTPAMDX-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H20F3N3O2S/c1-15(16-7-9-17(26)10-8-16)30(2)23(32)14-34-25-29-21-6-4-3-5-19(21)24(33)31(25)22-12-11-18(27)13-20(22)28/h3-13,15H,14H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide?
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide has a molecular weight of 483.52 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 41326830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).