N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide

C30H23ClFN3O2S — CID 46362252

IUPACN-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc(Cl)c3)nc2c1
InChIInChI=1S/C30H23ClFN3O2S/c1-34(18-20-6-3-2-4-7-20)28(36)22-10-15-26-27(17-22)33-30(38-19-21-8-5-9-23(31)16-21)35(29(26)37)25-13-11-24(32)12-14-25/h2-17H,18-19H2,1H3
InChIKeyGXEXSYDOWGWGSN-UHFFFAOYSA-N
MW544.05 g/mol
LogP6.74
Rot. Bonds7

About N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide

N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide (PubChem CID 46362252) has the molecular formula C30H23ClFN3O2S and a molecular weight of 544.05 g/mol. Its IUPAC name is N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
PubChem CID46362252
Molecular FormulaC30H23ClFN3O2S
Molecular Weight544.05 g/mol
Exact Mass543.12
IUPAC NameN-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc(Cl)c3)nc2c1
InChIInChI=1S/C30H23ClFN3O2S/c1-34(18-20-6-3-2-4-7-20)28(36)22-10-15-26-27(17-22)33-30(38-19-21-8-5-9-23(31)16-21)35(29(26)37)25-13-11-24(32)12-14-25/h2-17H,18-19H2,1H3
InChIKeyGXEXSYDOWGWGSN-UHFFFAOYSA-N
XLogP6.74
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.05
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide
CID 23793759
N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362433
2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one
CID 51365553
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362500
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362289
3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362224
N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362493
2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361887
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
4-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 26970971
3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51365620

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
The IUPAC name of N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide (CID 46362252) is N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide is CN(Cc1ccccc1)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc(Cl)c3)nc2c1.
What is the InChIKey of N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
The InChIKey is GXEXSYDOWGWGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFN3O2S/c1-34(18-20-6-3-2-4-7-20)28(36)22-10-15-26-27(17-22)33-30(38-19-21-8-5-9-23(31)16-21)35(29(26)37)25-13-11-24(32)12-14-25/h2-17H,18-19H2,1H3.
What are the key properties of N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide has a molecular weight of 544.05 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46362252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).