2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide

C25H22N4O4S — CID 16958987

IUPAC2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1ccc(C)c(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H22N4O4S/c1-15-8-9-16(2)22(12-15)28-24(31)19-6-4-5-7-21(19)27-25(28)34-14-23(30)26-20-11-10-18(29(32)33)13-17(20)3/h4-13H,14H2,1-3H3,(H,26,30)
InChIKeyYXZMZLFFIYTPKB-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.95
Rot. Bonds6

About 2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide

2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 16958987) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID16958987
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1ccc(C)c(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H22N4O4S/c1-15-8-9-16(2)22(12-15)28-24(31)19-6-4-5-7-21(19)27-25(28)34-14-23(30)26-20-11-10-18(29(32)33)13-17(20)3/h4-13H,14H2,1-3H3,(H,26,30)
InChIKeyYXZMZLFFIYTPKB-UHFFFAOYSA-N
XLogP4.95
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.95
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

2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 41408572
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 3654269
2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 31673280
N-(2-chlorophenyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1432211
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 8980185
N-carbamoyl-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7896152
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide
CID 3470076
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7558953
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 23989822
3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112802334
N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16570386
N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23903462

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide (CID 16958987) is 2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide is Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is YXZMZLFFIYTPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-15-8-9-16(2)22(12-15)28-24(31)19-6-4-5-7-21(19)27-25(28)34-14-23(30)26-20-11-10-18(29(32)33)13-17(20)3/h4-13H,14H2,1-3H3,(H,26,30).
What are the key properties of 2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide?
2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 474.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 16958987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).