3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide

C26H24FN3O2S — CID 46361885

IUPAC3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
SMILESCCCNC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(SCc3cccc(C)c3)nc2c1
InChIInChI=1S/C26H24FN3O2S/c1-3-12-28-24(31)19-10-11-22-23(14-19)29-26(33-16-18-7-4-6-17(2)13-18)30(25(22)32)21-9-5-8-20(27)15-21/h4-11,13-15H,3,12,16H2,1-2H3,(H,28,31)
InChIKeyHXHPTLZFZKODRN-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.27
Rot. Bonds7

About 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide

3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide (PubChem CID 46361885) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
PubChem CID46361885
Molecular FormulaC26H24FN3O2S
Molecular Weight461.56 g/mol
Exact Mass461.16
IUPAC Name3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
SMILESCCCNC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(SCc3cccc(C)c3)nc2c1
InChIInChI=1S/C26H24FN3O2S/c1-3-12-28-24(31)19-10-11-22-23(14-19)29-26(33-16-18-7-4-6-17(2)13-18)30(25(22)32)21-9-5-8-20(27)15-21/h4-11,13-15H,3,12,16H2,1-2H3,(H,28,31)
InChIKeyHXHPTLZFZKODRN-UHFFFAOYSA-N
XLogP5.27
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361887
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46361945
3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361900
3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361952
3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide
CID 46284419
3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361909
3-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361893
2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361951
2-[(2-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361889
N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361917
3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46362558
3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361967

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide (CID 46361885) is 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide is CCCNC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(SCc3cccc(C)c3)nc2c1.
What is the InChIKey of 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide?
The InChIKey is HXHPTLZFZKODRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-3-12-28-24(31)19-10-11-22-23(14-19)29-26(33-16-18-7-4-6-17(2)13-18)30(25(22)32)21-9-5-8-20(27)15-21/h4-11,13-15H,3,12,16H2,1-2H3,(H,28,31).
What are the key properties of 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide?
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide is sourced from PubChem (CID 46361885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).