methyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate

C17H15IO2S3 — CID 71570032

IUPACmethyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(-c2sc(-c3cc(C)c(I)s3)cc2C)s1
InChIInChI=1S/C17H15IO2S3/c1-8-5-11(12-7-10(3)16(18)23-12)21-14(8)15-9(2)6-13(22-15)17(19)20-4/h5-7H,1-4H3
InChIKeyUVGOOXZNUNLJIW-UHFFFAOYSA-N
MW474.41 g/mol
LogP6.52
Rot. Bonds3

About methyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate

methyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate (PubChem CID 71570032) has the molecular formula C17H15IO2S3 and a molecular weight of 474.41 g/mol. Its IUPAC name is methyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate
PubChem CID71570032
Molecular FormulaC17H15IO2S3
Molecular Weight474.41 g/mol
Exact Mass473.93
IUPAC Namemethyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(-c2sc(-c3cc(C)c(I)s3)cc2C)s1
InChIInChI=1S/C17H15IO2S3/c1-8-5-11(12-7-10(3)16(18)23-12)21-14(8)15-9(2)6-13(22-15)17(19)20-4/h5-7H,1-4H3
InChIKeyUVGOOXZNUNLJIW-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate 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 methyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate (CID 71570032) is methyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate is COC(=O)c1cc(C)c(-c2sc(-c3cc(C)c(I)s3)cc2C)s1.
What is the InChIKey of methyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate?
The InChIKey is UVGOOXZNUNLJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO2S3/c1-8-5-11(12-7-10(3)16(18)23-12)21-14(8)15-9(2)6-13(22-15)17(19)20-4/h5-7H,1-4H3.
What are the key properties of methyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate?
methyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate has a molecular weight of 474.41 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(5-iodo-4-methylthiophen-2-yl)-3-methylthiophen-2-yl]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 71570032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).