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

C22H14F2IN3O2S — CID 23935266

IUPAC2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc(I)cc1
InChIInChI=1S/C22H14F2IN3O2S/c23-13-5-10-19(17(24)11-13)28-21(30)16-3-1-2-4-18(16)27-22(28)31-12-20(29)26-15-8-6-14(25)7-9-15/h1-11H,12H2,(H,26,29)
InChIKeyRZVHDYBOFUELKG-UHFFFAOYSA-N
MW549.34 g/mol
LogP5.00
Rot. Bonds5

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

2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide (PubChem CID 23935266) has the molecular formula C22H14F2IN3O2S and a molecular weight of 549.34 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
PubChem CID23935266
Molecular FormulaC22H14F2IN3O2S
Molecular Weight549.34 g/mol
Exact Mass548.98
IUPAC Name2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc(I)cc1
InChIInChI=1S/C22H14F2IN3O2S/c23-13-5-10-19(17(24)11-13)28-21(30)16-3-1-2-4-18(16)27-22(28)31-12-20(29)26-15-8-6-14(25)7-9-15/h1-11H,12H2,(H,26,29)
InChIKeyRZVHDYBOFUELKG-UHFFFAOYSA-N
XLogP5.00
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.34
LogP ≤ 55.00
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-(4-chlorophenyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4680018
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 16532181
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 2344087
N-(2,3-dichlorophenyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3641559
3-[[2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide
CID 27904690
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 24573279
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 3999757
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652421
N-(2,4-difluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4673947
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 16532153
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 16532132
N-(4-cyanophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532541

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide (CID 23935266) is 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc(I)cc1.
What is the InChIKey of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide?
The InChIKey is RZVHDYBOFUELKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2IN3O2S/c23-13-5-10-19(17(24)11-13)28-21(30)16-3-1-2-4-18(16)27-22(28)31-12-20(29)26-15-8-6-14(25)7-9-15/h1-11H,12H2,(H,26,29).
What are the key properties of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide?
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide has a molecular weight of 549.34 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 23935266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).