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

C24H20IN3O2S — CID 16532001

IUPAC2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(I)cc3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C24H20IN3O2S/c1-15-7-12-19(13-16(15)2)28-23(30)20-5-3-4-6-21(20)27-24(28)31-14-22(29)26-18-10-8-17(25)9-11-18/h3-13H,14H2,1-2H3,(H,26,29)
InChIKeyWXDHWURVFJOYGN-UHFFFAOYSA-N
MW541.41 g/mol
LogP5.34
Rot. Bonds5

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

2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide (PubChem CID 16532001) has the molecular formula C24H20IN3O2S and a molecular weight of 541.41 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
PubChem CID16532001
Molecular FormulaC24H20IN3O2S
Molecular Weight541.41 g/mol
Exact Mass541.03
IUPAC Name2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(I)cc3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C24H20IN3O2S/c1-15-7-12-19(13-16(15)2)28-23(30)20-5-3-4-6-21(20)27-24(28)31-14-22(29)26-18-10-8-17(25)9-11-18/h3-13H,14H2,1-2H3,(H,26,29)
InChIKeyWXDHWURVFJOYGN-UHFFFAOYSA-N
XLogP5.34
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.41
LogP ≤ 55.34
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

2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 16532042
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2468053
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 2344087
N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531900
N-(3,4-dimethylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23964945
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
N-(2,6-diethylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532004
N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531997
3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide
CID 27904652
N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 16531890
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide (CID 16532001) is 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc(I)cc3)nc3ccccc3c2=O)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide?
The InChIKey is WXDHWURVFJOYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20IN3O2S/c1-15-7-12-19(13-16(15)2)28-23(30)20-5-3-4-6-21(20)27-24(28)31-14-22(29)26-18-10-8-17(25)9-11-18/h3-13H,14H2,1-2H3,(H,26,29).
What are the key properties of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide?
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide has a molecular weight of 541.41 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 16532001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).