3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one

C23H17N3O4S — CID 112802334

IUPAC3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1ccccc1-n1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O
InChIInChI=1S/C23H17N3O4S/c1-15-7-2-5-12-20(15)25-22(28)18-10-3-4-11-19(18)24-23(25)31-14-21(27)16-8-6-9-17(13-16)26(29)30/h2-13H,14H2,1H3
InChIKeyUDXLICKPJPXFHV-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.58
Rot. Bonds6

About 3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one

3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 112802334) has the molecular formula C23H17N3O4S and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID112802334
Molecular FormulaC23H17N3O4S
Molecular Weight431.47 g/mol
Exact Mass431.09
IUPAC Name3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1ccccc1-n1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O
InChIInChI=1S/C23H17N3O4S/c1-15-7-2-5-12-20(15)25-22(28)18-10-3-4-11-19(18)24-23(25)31-14-21(27)16-8-6-9-17(13-16)26(29)30/h2-13H,14H2,1H3
InChIKeyUDXLICKPJPXFHV-UHFFFAOYSA-N
XLogP4.58
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
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

2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
CID 41449301
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide
CID 2094457
2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 16958987
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 41408572
2-[[5-(2-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 42798922
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide
CID 3470076
N-(2,6-dichlorophenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23961826
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 6811115
N-cyclopropyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588477
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 112802334) is 3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one is Cc1ccccc1-n1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is UDXLICKPJPXFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4S/c1-15-7-2-5-12-20(15)25-22(28)18-10-3-4-11-19(18)24-23(25)31-14-21(27)16-8-6-9-17(13-16)26(29)30/h2-13H,14H2,1H3.
What are the key properties of 3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 431.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 112802334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).