N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide

C22H16N4O3S — CID 3134204

IUPACN-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N4O3S/c27-20(23-16-10-12-17(13-11-16)26(28)29)14-30-22-18-8-4-5-9-19(18)24-21(25-22)15-6-2-1-3-7-15/h1-13H,14H2,(H,23,27)
InChIKeyRKVKEQCYNPYWTG-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.94
Rot. Bonds6

About N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide

N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide (PubChem CID 3134204) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
PubChem CID3134204
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC NameN-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N4O3S/c27-20(23-16-10-12-17(13-11-16)26(28)29)14-30-22-18-8-4-5-9-19(18)24-21(25-22)15-6-2-1-3-7-15/h1-13H,14H2,(H,23,27)
InChIKeyRKVKEQCYNPYWTG-UHFFFAOYSA-N
XLogP4.94
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.94
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-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3134201
2-(2-phenylquinazolin-4-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1155564
2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 3135912
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide
CID 3100260
2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134009233
N-(4-ethylphenyl)-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
CID 4670337
2-(6-chloro-2-phenylquinazolin-4-yl)sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3136415
2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 5298939
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 55305652
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3119165

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide?
The IUPAC name of N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide (CID 3134204) is N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide is O=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide?
The InChIKey is RKVKEQCYNPYWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c27-20(23-16-10-12-17(13-11-16)26(28)29)14-30-22-18-8-4-5-9-19(18)24-21(25-22)15-6-2-1-3-7-15/h1-13H,14H2,(H,23,27).
What are the key properties of N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide?
N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide has a molecular weight of 416.46 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 3134204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).