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

C14H13NO2S3 — CID 2819394

IUPACmethyl 4-cyano-5-propylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate
SMILESCCCSc1sc(C(=O)OC)c(-c2cccs2)c1C#N
InChIInChI=1S/C14H13NO2S3/c1-3-6-19-14-9(8-15)11(10-5-4-7-18-10)12(20-14)13(16)17-2/h4-5,7H,3,6H2,1-2H3
InChIKeyWACFWDWKFWNTQR-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.64
Rot. Bonds5

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

methyl 4-cyano-5-propylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate (PubChem CID 2819394) has the molecular formula C14H13NO2S3 and a molecular weight of 323.46 g/mol. Its IUPAC name is methyl 4-cyano-5-propylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-propylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate
PubChem CID2819394
Molecular FormulaC14H13NO2S3
Molecular Weight323.46 g/mol
Exact Mass323.01
IUPAC Namemethyl 4-cyano-5-propylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate
SMILESCCCSc1sc(C(=O)OC)c(-c2cccs2)c1C#N
InChIInChI=1S/C14H13NO2S3/c1-3-6-19-14-9(8-15)11(10-5-4-7-18-10)12(20-14)13(16)17-2/h4-5,7H,3,6H2,1-2H3
InChIKeyWACFWDWKFWNTQR-UHFFFAOYSA-N
XLogP4.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-propylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-propylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate (CID 2819394) is methyl 4-cyano-5-propylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-propylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-propylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate is CCCSc1sc(C(=O)OC)c(-c2cccs2)c1C#N.
What is the InChIKey of methyl 4-cyano-5-propylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate?
The InChIKey is WACFWDWKFWNTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S3/c1-3-6-19-14-9(8-15)11(10-5-4-7-18-10)12(20-14)13(16)17-2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of methyl 4-cyano-5-propylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate?
methyl 4-cyano-5-propylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate has a molecular weight of 323.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-propylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 2819394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).