5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide

C16H14N2O2S2 — CID 75467297

IUPAC5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)s1
InChIInChI=1S/C16H14N2O2S2/c1-11(19)13-7-8-15(22-13)16(20)18-12-5-2-3-6-14(12)21-10-4-9-17/h2-3,5-8H,4,10H2,1H3,(H,18,20)
InChIKeyNDIKFEVJHRVNNG-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.21
Rot. Bonds6

About 5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide

5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide (PubChem CID 75467297) has the molecular formula C16H14N2O2S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide
PubChem CID75467297
Molecular FormulaC16H14N2O2S2
Molecular Weight330.43 g/mol
Exact Mass330.05
IUPAC Name5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)s1
InChIInChI=1S/C16H14N2O2S2/c1-11(19)13-7-8-15(22-13)16(20)18-12-5-2-3-6-14(12)21-10-4-9-17/h2-3,5-8H,4,10H2,1H3,(H,18,20)
InChIKeyNDIKFEVJHRVNNG-UHFFFAOYSA-N
XLogP4.21
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide
CID 4259217
3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide
CID 99840514
N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide
CID 75467241
N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide
CID 75467270
N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide
CID 75467236
2-(3-acetylphenoxy)-N-[2-(2-cyanoethylsulfanyl)phenyl]acetamide
CID 75467334
(E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 75467330
(1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98160591
5-acetyl-N-(2-piperidin-1-ylphenyl)thiophene-2-carboxamide
CID 11255926
2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168607632
5-acetyl-N-(2,6-diethylphenyl)thiophene-2-carboxamide
CID 18089551
5-acetyl-N-[(2S)-2-phenylpropyl]thiophene-2-carboxamide
CID 9090014

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide (CID 75467297) is 5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide is CC(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)s1.
What is the InChIKey of 5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide?
The InChIKey is NDIKFEVJHRVNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S2/c1-11(19)13-7-8-15(22-13)16(20)18-12-5-2-3-6-14(12)21-10-4-9-17/h2-3,5-8H,4,10H2,1H3,(H,18,20).
What are the key properties of 5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide?
5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 75467297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).