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

C15H20N2OS — CID 4134135

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
SMILESCCCCCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C15H20N2OS/c1-2-3-4-9-14(18)17-15-12(10-16)11-7-5-6-8-13(11)19-15/h2-9H2,1H3,(H,17,18)
InChIKeyWAWOATMBLULURZ-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.02
Rot. Bonds5

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide (PubChem CID 4134135) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
PubChem CID4134135
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
SMILESCCCCCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C15H20N2OS/c1-2-3-4-9-14(18)17-15-12(10-16)11-7-5-6-8-13(11)19-15/h2-9H2,1H3,(H,17,18)
InChIKeyWAWOATMBLULURZ-UHFFFAOYSA-N
XLogP4.02
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide
CID 3112655
2-(hexanoylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68743533
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653
2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3568140
methyl 2-(heptanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3368509
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide
CID 3447666
propyl 2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3397079
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 54789566

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide (CID 4134135) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide is CCCCCC(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide?
The InChIKey is WAWOATMBLULURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-2-3-4-9-14(18)17-15-12(10-16)11-7-5-6-8-13(11)19-15/h2-9H2,1H3,(H,17,18).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide has a molecular weight of 276.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide is sourced from PubChem (CID 4134135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).