N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C12H14N2OS — CID 3778889

IUPACN-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCC(=O)Nc1sc2c(c1C#N)C(C)CCC2
InChIInChI=1S/C12H14N2OS/c1-7-4-3-5-10-11(7)9(6-13)12(16-10)14-8(2)15/h7H,3-5H2,1-2H3,(H,14,15)
InChIKeyGAOSRFVZZVKSAS-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.02
Rot. Bonds1

About N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 3778889) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID3778889
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC NameN-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCC(=O)Nc1sc2c(c1C#N)C(C)CCC2
InChIInChI=1S/C12H14N2OS/c1-7-4-3-5-10-11(7)9(6-13)12(16-10)14-8(2)15/h7H,3-5H2,1-2H3,(H,14,15)
InChIKeyGAOSRFVZZVKSAS-UHFFFAOYSA-N
XLogP3.02
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-ylacetamide
CID 25020979
3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 82025054
N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17173370
N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 903310
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 899066
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2146215
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
CID 65355129
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 3778889) is N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CC(=O)Nc1sc2c(c1C#N)C(C)CCC2.
What is the InChIKey of N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is GAOSRFVZZVKSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-7-4-3-5-10-11(7)9(6-13)12(16-10)14-8(2)15/h7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 234.32 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 3778889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).