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

C26H24FN3O2S — CID 46361909

IUPAC3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCc1ccc(CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2-c2cccc(F)c2)cc1
InChIInChI=1S/C26H24FN3O2S/c1-16(2)28-24(31)19-11-12-22-23(13-19)29-26(33-15-18-9-7-17(3)8-10-18)30(25(22)32)21-6-4-5-20(27)14-21/h4-14,16H,15H2,1-3H3,(H,28,31)
InChIKeyFPSKIRJTYWRMMF-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.26
Rot. Bonds6

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

3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 46361909) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
PubChem CID46361909
Molecular FormulaC26H24FN3O2S
Molecular Weight461.56 g/mol
Exact Mass461.16
IUPAC Name3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCc1ccc(CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2-c2cccc(F)c2)cc1
InChIInChI=1S/C26H24FN3O2S/c1-16(2)28-24(31)19-11-12-22-23(13-19)29-26(33-15-18-9-7-17(3)8-10-18)30(25(22)32)21-6-4-5-20(27)14-21/h4-14,16H,15H2,1-3H3,(H,28,31)
InChIKeyFPSKIRJTYWRMMF-UHFFFAOYSA-N
XLogP5.26
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361989
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362129
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46361945
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362139
2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361887
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362072
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361885
3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361900
3-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361893
N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361917
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 42736247
3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362241

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (CID 46361909) is 3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is Cc1ccc(CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2-c2cccc(F)c2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The InChIKey is FPSKIRJTYWRMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-16(2)28-24(31)19-11-12-22-23(13-19)29-26(33-15-18-9-7-17(3)8-10-18)30(25(22)32)21-6-4-5-20(27)14-21/h4-14,16H,15H2,1-3H3,(H,28,31).
What are the key properties of 3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 46361909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).