(2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid

C8H6INO5S2 — CID 153077146

IUPAC(2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid
SMILESCOC(=O)c1c(I)sc(C#N)c1CS(=O)(=O)O
InChIInChI=1S/C8H6INO5S2/c1-15-8(11)6-4(3-17(12,13)14)5(2-10)16-7(6)9/h3H2,1H3,(H,12,13,14)
InChIKeyVMNRHXLIEJYAQM-UHFFFAOYSA-N
MW387.18 g/mol
LogP1.40
Rot. Bonds3

About (2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid

(2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid (PubChem CID 153077146) has the molecular formula C8H6INO5S2 and a molecular weight of 387.18 g/mol. Its IUPAC name is (2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid.

Molecular Properties

Compound Name(2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid
PubChem CID153077146
Molecular FormulaC8H6INO5S2
Molecular Weight387.18 g/mol
Exact Mass386.87
IUPAC Name(2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid
SMILESCOC(=O)c1c(I)sc(C#N)c1CS(=O)(=O)O
InChIInChI=1S/C8H6INO5S2/c1-15-8(11)6-4(3-17(12,13)14)5(2-10)16-7(6)9/h3H2,1H3,(H,12,13,14)
InChIKeyVMNRHXLIEJYAQM-UHFFFAOYSA-N
XLogP1.40
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid 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 (2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid?
The IUPAC name of (2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid (CID 153077146) is (2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid.
What is the SMILES notation for (2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid?
The canonical SMILES for (2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid is COC(=O)c1c(I)sc(C#N)c1CS(=O)(=O)O.
What is the InChIKey of (2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid?
The InChIKey is VMNRHXLIEJYAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INO5S2/c1-15-8(11)6-4(3-17(12,13)14)5(2-10)16-7(6)9/h3H2,1H3,(H,12,13,14).
What are the key properties of (2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid?
(2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid has a molecular weight of 387.18 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-5-iodo-4-methoxycarbonylthiophen-3-yl)methanesulfonic acid is sourced from PubChem (CID 153077146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).