N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide

C30H24N4O4S — CID 23793759

IUPACN-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCc3cccc([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C30H24N4O4S/c1-32(19-21-9-4-2-5-10-21)28(35)23-15-16-26-27(18-23)31-30(33(29(26)36)24-12-6-3-7-13-24)39-20-22-11-8-14-25(17-22)34(37)38/h2-18H,19-20H2,1H3
InChIKeyWYELGXGMLONOHW-UHFFFAOYSA-N
MW536.61 g/mol
LogP5.86
Rot. Bonds8

About N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide

N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide (PubChem CID 23793759) has the molecular formula C30H24N4O4S and a molecular weight of 536.61 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide
PubChem CID23793759
Molecular FormulaC30H24N4O4S
Molecular Weight536.61 g/mol
Exact Mass536.15
IUPAC NameN-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCc3cccc([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C30H24N4O4S/c1-32(19-21-9-4-2-5-10-21)28(35)23-15-16-26-27(18-23)31-30(33(29(26)36)24-12-6-3-7-13-24)39-20-22-11-8-14-25(17-22)34(37)38/h2-18H,19-20H2,1H3
InChIKeyWYELGXGMLONOHW-UHFFFAOYSA-N
XLogP5.86
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362252
N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362500
N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362433
3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361952
N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362493
3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361967
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 46362264
N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 23823008
3-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360968
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide
CID 3656403

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide?
The IUPAC name of N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide (CID 23793759) is N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide is CN(Cc1ccccc1)C(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCc3cccc([N+](=O)[O-])c3)nc2c1.
What is the InChIKey of N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide?
The InChIKey is WYELGXGMLONOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4S/c1-32(19-21-9-4-2-5-10-21)28(35)23-15-16-26-27(18-23)31-30(33(29(26)36)24-12-6-3-7-13-24)39-20-22-11-8-14-25(17-22)34(37)38/h2-18H,19-20H2,1H3.
What are the key properties of N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide?
N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide has a molecular weight of 536.61 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide is sourced from PubChem (CID 23793759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).