methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate

C12H8I2O4S2 — CID 56694840

IUPACmethyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(I)c1-c1c(I)csc1C(=O)OC
InChIInChI=1S/C12H8I2O4S2/c1-17-11(15)9-7(5(13)3-19-9)8-6(14)4-20-10(8)12(16)18-2/h3-4H,1-2H3
InChIKeyIROFXLITVBRKKM-UHFFFAOYSA-N
MW534.13 g/mol
LogP4.26
Rot. Bonds3

About methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate

methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate (PubChem CID 56694840) has the molecular formula C12H8I2O4S2 and a molecular weight of 534.13 g/mol. Its IUPAC name is methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate
PubChem CID56694840
Molecular FormulaC12H8I2O4S2
Molecular Weight534.13 g/mol
Exact Mass533.80
IUPAC Namemethyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(I)c1-c1c(I)csc1C(=O)OC
InChIInChI=1S/C12H8I2O4S2/c1-17-11(15)9-7(5(13)3-19-9)8-6(14)4-20-10(8)12(16)18-2/h3-4H,1-2H3
InChIKeyIROFXLITVBRKKM-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.13
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 4-methyl-3-(4-methylphenyl)thiophene-2-carboxylate
CID 103172898
methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate
CID 107514017
dimethyl 3-methylthiophene-2,4-dicarboxylate
CID 673684
methyl 3,4-dimethoxythiophene-2-carboxylate
CID 167832202
methyl 3-amino-4-chlorothiophene-2-carboxylate
CID 22139844
4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid
CID 67232935
methyl 3-(furan-3-yl)-4-methylthiophene-2-carboxylate
CID 103172987
methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate
CID 106463173
methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate
CID 106522809
4-amino-2-methoxycarbonylthiophene-3-carboxylic acid;hydrochloride
CID 71651235
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245
methyl 3-(6-chloro-5-methylpyrimidin-4-yl)-4-methylthiophene-2-carboxylate
CID 103173159

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate (CID 56694840) is methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate is COC(=O)c1scc(I)c1-c1c(I)csc1C(=O)OC.
What is the InChIKey of methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate?
The InChIKey is IROFXLITVBRKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8I2O4S2/c1-17-11(15)9-7(5(13)3-19-9)8-6(14)4-20-10(8)12(16)18-2/h3-4H,1-2H3.
What are the key properties of methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate?
methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate has a molecular weight of 534.13 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate is sourced from PubChem (CID 56694840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).