3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one

C26H21F2N3O2S — CID 46362224

IUPAC3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
SMILESO=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc(F)c3)nc2c1)N1CCCC1
InChIInChI=1S/C26H21F2N3O2S/c27-19-7-9-21(10-8-19)31-25(33)22-11-6-18(24(32)30-12-1-2-13-30)15-23(22)29-26(31)34-16-17-4-3-5-20(28)14-17/h3-11,14-15H,1-2,12-13,16H2
InChIKeyWDDLRGIGVQOEPS-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.19
Rot. Bonds5

About 3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one

3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one (PubChem CID 46362224) has the molecular formula C26H21F2N3O2S and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
PubChem CID46362224
Molecular FormulaC26H21F2N3O2S
Molecular Weight477.54 g/mol
Exact Mass477.13
IUPAC Name3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
SMILESO=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc(F)c3)nc2c1)N1CCCC1
InChIInChI=1S/C26H21F2N3O2S/c27-19-7-9-21(10-8-19)31-25(33)22-11-6-18(24(32)30-12-1-2-13-30)15-23(22)29-26(31)34-16-17-4-3-5-20(28)14-17/h3-11,14-15H,1-2,12-13,16H2
InChIKeyWDDLRGIGVQOEPS-UHFFFAOYSA-N
XLogP5.19
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362289
3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362241
3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362370
3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 46362264
2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362515
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362419
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362311
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362416
2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362412
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362368
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 46362504
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362268

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one (CID 46362224) is 3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one is O=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc(F)c3)nc2c1)N1CCCC1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The InChIKey is WDDLRGIGVQOEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O2S/c27-19-7-9-21(10-8-19)31-25(33)22-11-6-18(24(32)30-12-1-2-13-30)15-23(22)29-26(31)34-16-17-4-3-5-20(28)14-17/h3-11,14-15H,1-2,12-13,16H2.
What are the key properties of 3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one has a molecular weight of 477.54 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one is sourced from PubChem (CID 46362224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).