N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide

C22H16N4O3S — CID 3134201

IUPACN-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O3S/c27-20(23-16-9-6-10-17(13-16)26(28)29)14-30-22-18-11-4-5-12-19(18)24-21(25-22)15-7-2-1-3-8-15/h1-13H,14H2,(H,23,27)
InChIKeyAETPTCPPSMYDGV-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.94
Rot. Bonds6

About N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide

N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide (PubChem CID 3134201) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
PubChem CID3134201
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC NameN-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O3S/c27-20(23-16-9-6-10-17(13-16)26(28)29)14-30-22-18-11-4-5-12-19(18)24-21(25-22)15-7-2-1-3-8-15/h1-13H,14H2,(H,23,27)
InChIKeyAETPTCPPSMYDGV-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-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3134204
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 40998173
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1338155
N-(3-nitrophenyl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 7502592
2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3125459
2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 4264154
3-nitro-N-(2-phenylquinazolin-4-yl)benzamide
CID 155524329
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 1129852
N-(3-nitrophenyl)-2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxyacetamide
CID 135121639
2-(2-phenylquinazolin-4-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1155564
2-(6-chloro-2-phenylquinazolin-4-yl)sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3136415
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2121761

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide?
The IUPAC name of N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide (CID 3134201) is N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide is O=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide?
The InChIKey is AETPTCPPSMYDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c27-20(23-16-9-6-10-17(13-16)26(28)29)14-30-22-18-11-4-5-12-19(18)24-21(25-22)15-7-2-1-3-8-15/h1-13H,14H2,(H,23,27).
What are the key properties of N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide?
N-(3-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-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 3134201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).