dimethyl 2-cyanothiophene-3,4-dicarboxylate

C9H7NO4S — CID 150659561

IUPACdimethyl 2-cyanothiophene-3,4-dicarboxylate
SMILESCOC(=O)c1csc(C#N)c1C(=O)OC
InChIInChI=1S/C9H7NO4S/c1-13-8(11)5-4-15-6(3-10)7(5)9(12)14-2/h4H,1-2H3
InChIKeyJDPATSNMQSKNCP-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.19
Rot. Bonds2

About dimethyl 2-cyanothiophene-3,4-dicarboxylate

dimethyl 2-cyanothiophene-3,4-dicarboxylate (PubChem CID 150659561) has the molecular formula C9H7NO4S and a molecular weight of 225.22 g/mol. Its IUPAC name is dimethyl 2-cyanothiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-cyanothiophene-3,4-dicarboxylate
PubChem CID150659561
Molecular FormulaC9H7NO4S
Molecular Weight225.22 g/mol
Exact Mass225.01
IUPAC Namedimethyl 2-cyanothiophene-3,4-dicarboxylate
SMILESCOC(=O)c1csc(C#N)c1C(=O)OC
InChIInChI=1S/C9H7NO4S/c1-13-8(11)5-4-15-6(3-10)7(5)9(12)14-2/h4H,1-2H3
InChIKeyJDPATSNMQSKNCP-UHFFFAOYSA-N
XLogP1.19
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 3-methylthiophene-2,4-dicarboxylate
CID 673684
dimethyl thiophene-3,4-dicarboxylate
CID 58401193
methyl 2-amino-4-cyanatothiophene-3-carboxylate
CID 142637938
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 4-bromo-5-iodothiophene-3-carboxylate
CID 818873
3-cyano-2-methoxycarbonylbenzoic acid
CID 91882336
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 5-amino-2-bromo-3-cyanobenzoate
CID 170626203
methyl 2-cyano-4-(dimethylamino)benzoate
CID 66909106
methyl 4-chloro-1-benzothiophene-3-carboxylate
CID 76854084
methyl 5-bromo-2-chloro-3-cyanobenzoate
CID 130748892

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyanothiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-cyanothiophene-3,4-dicarboxylate (CID 150659561) is dimethyl 2-cyanothiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-cyanothiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-cyanothiophene-3,4-dicarboxylate is COC(=O)c1csc(C#N)c1C(=O)OC.
What is the InChIKey of dimethyl 2-cyanothiophene-3,4-dicarboxylate?
The InChIKey is JDPATSNMQSKNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4S/c1-13-8(11)5-4-15-6(3-10)7(5)9(12)14-2/h4H,1-2H3.
What are the key properties of dimethyl 2-cyanothiophene-3,4-dicarboxylate?
dimethyl 2-cyanothiophene-3,4-dicarboxylate has a molecular weight of 225.22 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyanothiophene-3,4-dicarboxylate is sourced from PubChem (CID 150659561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).