5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile

C15H13NOS2 — CID 14119765

IUPAC5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile
SMILESCCSc1sc(C(C)=O)c(-c2ccccc2)c1C#N
InChIInChI=1S/C15H13NOS2/c1-3-18-15-12(9-16)13(14(19-15)10(2)17)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3
InChIKeyQMUHMRMGGLXTCO-UHFFFAOYSA-N
MW287.41 g/mol
LogP4.60
Rot. Bonds4

About 5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile

5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile (PubChem CID 14119765) has the molecular formula C15H13NOS2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile
PubChem CID14119765
Molecular FormulaC15H13NOS2
Molecular Weight287.41 g/mol
Exact Mass287.04
IUPAC Name5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile
SMILESCCSc1sc(C(C)=O)c(-c2ccccc2)c1C#N
InChIInChI=1S/C15H13NOS2/c1-3-18-15-12(9-16)13(14(19-15)10(2)17)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3
InChIKeyQMUHMRMGGLXTCO-UHFFFAOYSA-N
XLogP4.60
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetyl-2-[2-(diethylamino)ethylsulfanyl]-4-phenylthiophene-3-carbonitrile
CID 14119774
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
[3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate
CID 118138031
4-amino-5-benzoyl-2-propylsulfanylthiophene-3-carbonitrile
CID 54293871
4-cyano-3-(4-fluorophenyl)-5-methylsulfanylthiophene-2-carboxylic acid
CID 626225
4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile
CID 54069770
4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid
CID 58873070
ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
CID 833795
5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032896
2-amino-5-methyl-4-phenylthiophene-3-carbonitrile
CID 672397
5-acetyl-2-amino-4-phenylthiophene-3-carboxamide
CID 14362248
3-amino-4-cyano-5-ethylsulfanyl-N-prop-2-enylthiophene-2-carboxamide
CID 103417441

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile (CID 14119765) is 5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile is CCSc1sc(C(C)=O)c(-c2ccccc2)c1C#N.
What is the InChIKey of 5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile?
The InChIKey is QMUHMRMGGLXTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS2/c1-3-18-15-12(9-16)13(14(19-15)10(2)17)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3.
What are the key properties of 5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile?
5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile has a molecular weight of 287.41 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 14119765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).