ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate

C13H13IO4S — CID 91427944

IUPACethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
SMILESCCOC(=O)Cc1oc2ccc(I)cc2c1S(C)=O
InChIInChI=1S/C13H13IO4S/c1-3-17-12(15)7-11-13(19(2)16)9-6-8(14)4-5-10(9)18-11/h4-6H,3,7H2,1-2H3
InChIKeyDCAPRCGWKKHWFE-UHFFFAOYSA-N
MW392.21 g/mol
LogP2.88
Rot. Bonds4

About ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate

ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate (PubChem CID 91427944) has the molecular formula C13H13IO4S and a molecular weight of 392.21 g/mol. Its IUPAC name is ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
PubChem CID91427944
Molecular FormulaC13H13IO4S
Molecular Weight392.21 g/mol
Exact Mass391.96
IUPAC Nameethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
SMILESCCOC(=O)Cc1oc2ccc(I)cc2c1S(C)=O
InChIInChI=1S/C13H13IO4S/c1-3-17-12(15)7-11-13(19(2)16)9-6-8(14)4-5-10(9)18-11/h4-6H,3,7H2,1-2H3
InChIKeyDCAPRCGWKKHWFE-UHFFFAOYSA-N
XLogP2.88
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate?
The IUPAC name of ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate (CID 91427944) is ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate is CCOC(=O)Cc1oc2ccc(I)cc2c1S(C)=O.
What is the InChIKey of ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate?
The InChIKey is DCAPRCGWKKHWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IO4S/c1-3-17-12(15)7-11-13(19(2)16)9-6-8(14)4-5-10(9)18-11/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate?
ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate has a molecular weight of 392.21 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate is sourced from PubChem (CID 91427944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).