ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate

C16H16N2O4S3 — CID 68524429

IUPACethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SC)c(C#N)c1-c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C16H16N2O4S3/c1-4-22-15(19)14-13(12(9-17)16(23-2)24-14)10-5-7-11(8-6-10)18-25(3,20)21/h5-8,18H,4H2,1-3H3
InChIKeyUVSPMPFNJRMCII-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.56
Rot. Bonds6

About ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate

ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 68524429) has the molecular formula C16H16N2O4S3 and a molecular weight of 396.52 g/mol. Its IUPAC name is ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate
PubChem CID68524429
Molecular FormulaC16H16N2O4S3
Molecular Weight396.52 g/mol
Exact Mass396.03
IUPAC Nameethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SC)c(C#N)c1-c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C16H16N2O4S3/c1-4-22-15(19)14-13(12(9-17)16(23-2)24-14)10-5-7-11(8-6-10)18-25(3,20)21/h5-8,18H,4H2,1-3H3
InChIKeyUVSPMPFNJRMCII-UHFFFAOYSA-N
XLogP3.56
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate
CID 143914737
ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032892
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate
CID 143082047
ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate
CID 90667629
ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate
CID 15474680
ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate
CID 23819260
ethyl 6-[4-(methanesulfonamido)phenyl]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 170609694
4-cyano-3-(4-fluorophenyl)-5-methylsulfanylthiophene-2-carboxylic acid
CID 626225
ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate
CID 58873139
methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate
CID 2819151
4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid
CID 68524574

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate (CID 68524429) is ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate is CCOC(=O)c1sc(SC)c(C#N)c1-c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is UVSPMPFNJRMCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S3/c1-4-22-15(19)14-13(12(9-17)16(23-2)24-14)10-5-7-11(8-6-10)18-25(3,20)21/h5-8,18H,4H2,1-3H3.
What are the key properties of ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate?
ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 396.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 68524429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).