methyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate

C12H9NO4S3 — CID 2819409

IUPACmethyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(S(C)(=O)=O)c(C#N)c1-c1cccs1
InChIInChI=1S/C12H9NO4S3/c1-17-11(14)10-9(8-4-3-5-18-8)7(6-13)12(19-10)20(2,15)16/h3-5H,1-2H3
InChIKeyHRKOLHXUDMIMPP-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.54
Rot. Bonds3

About methyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate

methyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate (PubChem CID 2819409) has the molecular formula C12H9NO4S3 and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate
PubChem CID2819409
Molecular FormulaC12H9NO4S3
Molecular Weight327.41 g/mol
Exact Mass326.97
IUPAC Namemethyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(S(C)(=O)=O)c(C#N)c1-c1cccs1
InChIInChI=1S/C12H9NO4S3/c1-17-11(14)10-9(8-4-3-5-18-8)7(6-13)12(19-10)20(2,15)16/h3-5H,1-2H3
InChIKeyHRKOLHXUDMIMPP-UHFFFAOYSA-N
XLogP2.54
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate (CID 2819409) is methyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate is COC(=O)c1sc(S(C)(=O)=O)c(C#N)c1-c1cccs1.
What is the InChIKey of methyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate?
The InChIKey is HRKOLHXUDMIMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S3/c1-17-11(14)10-9(8-4-3-5-18-8)7(6-13)12(19-10)20(2,15)16/h3-5H,1-2H3.
What are the key properties of methyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate?
methyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 2819409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).