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

C30H25N5O2S — CID 4006533

IUPAC2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(/N=N/c4ccccc4)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C30H25N5O2S/c1-20-16-21(2)18-25(17-20)35-29(37)26-10-6-7-11-27(26)32-30(35)38-19-28(36)31-22-12-14-24(15-13-22)34-33-23-8-4-3-5-9-23/h3-18H,19H2,1-2H3,(H,31,36)/b34-33+
InChIKeyOXOQRGIWIZEEFG-JEIPZWNWSA-N
MW519.63 g/mol
LogP7.15
Rot. Bonds7

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

2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide (PubChem CID 4006533) has the molecular formula C30H25N5O2S and a molecular weight of 519.63 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide
PubChem CID4006533
Molecular FormulaC30H25N5O2S
Molecular Weight519.63 g/mol
Exact Mass519.17
IUPAC Name2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(/N=N/c4ccccc4)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C30H25N5O2S/c1-20-16-21(2)18-25(17-20)35-29(37)26-10-6-7-11-27(26)32-30(35)38-19-28(36)31-22-12-14-24(15-13-22)34-33-23-8-4-3-5-9-23/h3-18H,19H2,1-2H3,(H,31,36)/b34-33+
InChIKeyOXOQRGIWIZEEFG-JEIPZWNWSA-N
XLogP7.15
TPSA88.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
N-(3,4-dimethoxyphenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532871
N-(2,6-diethylphenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532862
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308
N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533099
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide
CID 23828978
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 52582277
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 16532001
2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-(4-phenyldiazenylphenyl)acetamide
CID 3620741
methyl 2-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7853603
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 46668571

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide?
The IUPAC name of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide (CID 4006533) is 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide.
What is the SMILES notation for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide?
The canonical SMILES for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide is Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(/N=N/c4ccccc4)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide?
The InChIKey is OXOQRGIWIZEEFG-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H25N5O2S/c1-20-16-21(2)18-25(17-20)35-29(37)26-10-6-7-11-27(26)32-30(35)38-19-28(36)31-22-12-14-24(15-13-22)34-33-23-8-4-3-5-9-23/h3-18H,19H2,1-2H3,(H,31,36)/b34-33+.
What are the key properties of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide?
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide has a molecular weight of 519.63 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide is sourced from PubChem (CID 4006533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).