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

C26H21ClFN3O2S — CID 46362289

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
SMILESO=C(c1ccc2c(=O)n(-c3cccc(F)c3)c(SCc3cccc(Cl)c3)nc2c1)N1CCCC1
InChIInChI=1S/C26H21ClFN3O2S/c27-19-6-3-5-17(13-19)16-34-26-29-23-14-18(24(32)30-11-1-2-12-30)9-10-22(23)25(33)31(26)21-8-4-7-20(28)15-21/h3-10,13-15H,1-2,11-12,16H2
InChIKeyGHCAIVFJZLKDFM-UHFFFAOYSA-N
MW493.99 g/mol
LogP5.71
Rot. Bonds5

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

2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one (PubChem CID 46362289) has the molecular formula C26H21ClFN3O2S and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
PubChem CID46362289
Molecular FormulaC26H21ClFN3O2S
Molecular Weight493.99 g/mol
Exact Mass493.10
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
SMILESO=C(c1ccc2c(=O)n(-c3cccc(F)c3)c(SCc3cccc(Cl)c3)nc2c1)N1CCCC1
InChIInChI=1S/C26H21ClFN3O2S/c27-19-6-3-5-17(13-19)16-34-26-29-23-14-18(24(32)30-11-1-2-12-30)9-10-22(23)25(33)31(26)21-8-4-7-20(28)15-21/h3-10,13-15H,1-2,11-12,16H2
InChIKeyGHCAIVFJZLKDFM-UHFFFAOYSA-N
XLogP5.71
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362224
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362311
2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362515
3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362370
3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362241
2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362412
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 46362504
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362416
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362419
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362368
N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362252
2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one
CID 46503132

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one (CID 46362289) is 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one is O=C(c1ccc2c(=O)n(-c3cccc(F)c3)c(SCc3cccc(Cl)c3)nc2c1)N1CCCC1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The InChIKey is GHCAIVFJZLKDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O2S/c27-19-6-3-5-17(13-19)16-34-26-29-23-14-18(24(32)30-11-1-2-12-30)9-10-22(23)25(33)31(26)21-8-4-7-20(28)15-21/h3-10,13-15H,1-2,11-12,16H2.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one has a molecular weight of 493.99 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one is sourced from PubChem (CID 46362289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).