2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide

C24H19FN4O3S — CID 46262558

IUPAC2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)c3cccc(C)c3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H19FN4O3S/c1-14-6-11-18(12-20(14)29(31)32)26-21(30)13-33-24-27-22-15(2)4-3-5-19(22)23(28-24)16-7-9-17(25)10-8-16/h3-12H,13H2,1-2H3,(H,26,30)
InChIKeyDUOUDXNYAKVSLW-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.69
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide

2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 46262558) has the molecular formula C24H19FN4O3S and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide
PubChem CID46262558
Molecular FormulaC24H19FN4O3S
Molecular Weight462.51 g/mol
Exact Mass462.12
IUPAC Name2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)c3cccc(C)c3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H19FN4O3S/c1-14-6-11-18(12-20(14)29(31)32)26-21(30)13-33-24-27-22-15(2)4-3-5-19(22)23(28-24)16-7-9-17(25)10-8-16/h3-12H,13H2,1-2H3,(H,26,30)
InChIKeyDUOUDXNYAKVSLW-UHFFFAOYSA-N
XLogP5.69
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanylacetamide
CID 23606565
2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 3135912
N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide
CID 2206801
N-(4-fluorophenyl)-2-(4-phenylquinazolin-2-yl)sulfanylacetamide
CID 3359750
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 6407198
2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]-N-(4-methyl-3-nitrophenyl)acetamide
CID 16962341
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 5041050
N-(4-methyl-3-nitrophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2209290
2-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]-N-(4-fluorophenyl)acetamide
CID 7743687
N-(4-fluorophenyl)-2-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4243373
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2227865
2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 6418312

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide (CID 46262558) is 2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide is Cc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)c3cccc(C)c3n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide?
The InChIKey is DUOUDXNYAKVSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3S/c1-14-6-11-18(12-20(14)29(31)32)26-21(30)13-33-24-27-22-15(2)4-3-5-19(22)23(28-24)16-7-9-17(25)10-8-16/h3-12H,13H2,1-2H3,(H,26,30).
What are the key properties of 2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide?
2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 462.51 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 46262558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).