4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid

C21H17NO2S2 — CID 58873070

IUPAC4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid
SMILESCCc1sc(C(=O)O)c(-c2ccc(-c3ccccc3SC)cc2)c1C#N
InChIInChI=1S/C21H17NO2S2/c1-3-17-16(12-22)19(20(26-17)21(23)24)14-10-8-13(9-11-14)15-6-4-5-7-18(15)25-2/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyBPJHDZFUZIEXMA-UHFFFAOYSA-N
MW379.51 g/mol
LogP5.94
Rot. Bonds5

About 4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid

4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 58873070) has the molecular formula C21H17NO2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid
PubChem CID58873070
Molecular FormulaC21H17NO2S2
Molecular Weight379.51 g/mol
Exact Mass379.07
IUPAC Name4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid
SMILESCCc1sc(C(=O)O)c(-c2ccc(-c3ccccc3SC)cc2)c1C#N
InChIInChI=1S/C21H17NO2S2/c1-3-17-16(12-22)19(20(26-17)21(23)24)14-10-8-13(9-11-14)15-6-4-5-7-18(15)25-2/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyBPJHDZFUZIEXMA-UHFFFAOYSA-N
XLogP5.94
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride
CID 159284297
3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid
CID 91095883
4-cyano-3-(4-fluorophenyl)-5-methylsulfanylthiophene-2-carboxylic acid
CID 626225
ethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate
CID 143081997
4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid
CID 91131002
4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid
CID 68525752
4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid
CID 68524574
5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile
CID 14119765
ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate
CID 58873139
5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid
CID 58873095
5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
CID 54763675
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid (CID 58873070) is 4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid is CCc1sc(C(=O)O)c(-c2ccc(-c3ccccc3SC)cc2)c1C#N.
What is the InChIKey of 4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is BPJHDZFUZIEXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S2/c1-3-17-16(12-22)19(20(26-17)21(23)24)14-10-8-13(9-11-14)15-6-4-5-7-18(15)25-2/h4-11H,3H2,1-2H3,(H,23,24).
What are the key properties of 4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid?
4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 379.51 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58873070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).