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

C25H22IN3O2S — CID 23828978

IUPAC2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(I)cc3C)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H22IN3O2S/c1-15-10-16(2)12-19(11-15)29-24(31)20-6-4-5-7-22(20)28-25(29)32-14-23(30)27-21-9-8-18(26)13-17(21)3/h4-13H,14H2,1-3H3,(H,27,30)
InChIKeyVQCVBQSUFZNFOB-UHFFFAOYSA-N
MW555.44 g/mol
LogP5.65
Rot. Bonds5

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

2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide (PubChem CID 23828978) has the molecular formula C25H22IN3O2S and a molecular weight of 555.44 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide
PubChem CID23828978
Molecular FormulaC25H22IN3O2S
Molecular Weight555.44 g/mol
Exact Mass555.05
IUPAC Name2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(I)cc3C)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H22IN3O2S/c1-15-10-16(2)12-19(11-15)29-24(31)20-6-4-5-7-22(20)28-25(29)32-14-23(30)27-21-9-8-18(26)13-17(21)3/h4-13H,14H2,1-3H3,(H,27,30)
InChIKeyVQCVBQSUFZNFOB-UHFFFAOYSA-N
XLogP5.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-diethylphenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532862
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 16532001
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide
CID 4006533
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 52582277
N-(3,4-dimethoxyphenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532871
methyl 2-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7853603
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
N-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 5072896
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 23735409
N-(2-acetylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2094775
N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533099
N-(4-fluoro-2-methylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 46925055

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide?
The IUPAC name of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide (CID 23828978) is 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide is Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(I)cc3C)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide?
The InChIKey is VQCVBQSUFZNFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22IN3O2S/c1-15-10-16(2)12-19(11-15)29-24(31)20-6-4-5-7-22(20)28-25(29)32-14-23(30)27-21-9-8-18(26)13-17(21)3/h4-13H,14H2,1-3H3,(H,27,30).
What are the key properties of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide?
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide has a molecular weight of 555.44 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide is sourced from PubChem (CID 23828978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).