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

C12H9NO2S3 — CID 2819151

IUPACmethyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(SC)c(C#N)c1-c1cccs1
InChIInChI=1S/C12H9NO2S3/c1-15-11(14)10-9(8-4-3-5-17-8)7(6-13)12(16-2)18-10/h3-5H,1-2H3
InChIKeyIAWLAQZNAYFBAZ-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.86
Rot. Bonds3

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

methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate (PubChem CID 2819151) has the molecular formula C12H9NO2S3 and a molecular weight of 295.41 g/mol. Its IUPAC name is methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate
PubChem CID2819151
Molecular FormulaC12H9NO2S3
Molecular Weight295.41 g/mol
Exact Mass294.98
IUPAC Namemethyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(SC)c(C#N)c1-c1cccs1
InChIInChI=1S/C12H9NO2S3/c1-15-11(14)10-9(8-4-3-5-17-8)7(6-13)12(16-2)18-10/h3-5H,1-2H3
InChIKeyIAWLAQZNAYFBAZ-UHFFFAOYSA-N
XLogP3.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate
CID 23911303
dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate
CID 102258239
4-cyano-3-(4-fluorophenyl)-5-methylsulfanylthiophene-2-carboxylic acid
CID 626225
methyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate
CID 948335
4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid
CID 68524574
dimethyl 2-cyano-3,5-dimethyl-7-thiophen-2-ylindolizine-6,8-dicarboxylate
CID 101187128
dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate
CID 5323903
methyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate
CID 2809916
1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
CID 146424255
methyl 2-amino-5-propan-2-yl-4-thiophen-2-ylthiophene-3-carboxylate
CID 82028184
ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate
CID 143914737
methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate
CID 82372049

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate (CID 2819151) is methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate is COC(=O)c1sc(SC)c(C#N)c1-c1cccs1.
What is the InChIKey of methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate?
The InChIKey is IAWLAQZNAYFBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S3/c1-15-11(14)10-9(8-4-3-5-17-8)7(6-13)12(16-2)18-10/h3-5H,1-2H3.
What are the key properties of methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate?
methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate has a molecular weight of 295.41 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 2819151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).