3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide

C27H26N4O4S — CID 46361952

IUPAC3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
SMILESCCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCc3cccc([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C27H26N4O4S/c1-4-10-28-25(32)20-8-9-23-24(15-20)29-27(36-16-19-6-5-7-21(14-19)31(34)35)30(26(23)33)22-12-17(2)11-18(3)13-22/h5-9,11-15H,4,10,16H2,1-3H3,(H,28,32)
InChIKeyMXQMJJMMXSZIGT-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.34
Rot. Bonds8

About 3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide

3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide (PubChem CID 46361952) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
PubChem CID46361952
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
SMILESCCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCc3cccc([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C27H26N4O4S/c1-4-10-28-25(32)20-8-9-23-24(15-20)29-27(36-16-19-6-5-7-21(14-19)31(34)35)30(26(23)33)22-12-17(2)11-18(3)13-22/h5-9,11-15H,4,10,16H2,1-3H3,(H,28,32)
InChIKeyMXQMJJMMXSZIGT-UHFFFAOYSA-N
XLogP5.34
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
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

3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361967
2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361951
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361885
2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361887
N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide
CID 23793759
3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 5169031
N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 23823008
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361989
3-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360968
2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 27476467
3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361900
3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 46362264

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide (CID 46361952) is 3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide is CCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCc3cccc([N+](=O)[O-])c3)nc2c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide?
The InChIKey is MXQMJJMMXSZIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-4-10-28-25(32)20-8-9-23-24(15-20)29-27(36-16-19-6-5-7-21(14-19)31(34)35)30(26(23)33)22-12-17(2)11-18(3)13-22/h5-9,11-15H,4,10,16H2,1-3H3,(H,28,32).
What are the key properties of 3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide?
3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide is sourced from PubChem (CID 46361952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).