2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

C25H22N4O4S — CID 2385692

IUPAC2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H22N4O4S/c1-16(2)17-7-9-18(10-8-17)26-23(30)15-34-25-27-22-6-4-3-5-21(22)24(31)28(25)19-11-13-20(14-12-19)29(32)33/h3-14,16H,15H2,1-2H3,(H,26,30)
InChIKeyNJEITOBBBPDWQC-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.15
Rot. Bonds7

About 2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 2385692) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
PubChem CID2385692
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H22N4O4S/c1-16(2)17-7-9-18(10-8-17)26-23(30)15-34-25-27-22-6-4-3-5-21(22)24(31)28(25)19-11-13-20(14-12-19)29(32)33/h3-14,16H,15H2,1-2H3,(H,26,30)
InChIKeyNJEITOBBBPDWQC-UHFFFAOYSA-N
XLogP5.15
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.15
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

N-(4-chlorophenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23938230
2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)acetamide
CID 23987441
2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 23931652
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 16538608
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308
2-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 53366366
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55466148
N-naphthalen-2-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4666942
N-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4184006
N-[4-(diethylamino)phenyl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 3882884

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (CID 2385692) is 2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is NJEITOBBBPDWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-16(2)17-7-9-18(10-8-17)26-23(30)15-34-25-27-22-6-4-3-5-21(22)24(31)28(25)19-11-13-20(14-12-19)29(32)33/h3-14,16H,15H2,1-2H3,(H,26,30).
What are the key properties of 2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 474.54 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2385692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).