N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide

C19H26N2OS — CID 3112655

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide
SMILESC=CCCCCCCCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C19H26N2OS/c1-2-3-4-5-6-7-8-13-18(22)21-19-16(14-20)15-11-9-10-12-17(15)23-19/h2H,1,3-13H2,(H,21,22)
InChIKeyAQWXYCOZTBNAGB-UHFFFAOYSA-N
MW330.50 g/mol
LogP5.35
Rot. Bonds9

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide (PubChem CID 3112655) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide
PubChem CID3112655
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide
SMILESC=CCCCCCCCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C19H26N2OS/c1-2-3-4-5-6-7-8-13-18(22)21-19-16(14-20)15-11-9-10-12-17(15)23-19/h2H,1,3-13H2,(H,21,22)
InChIKeyAQWXYCOZTBNAGB-UHFFFAOYSA-N
XLogP5.35
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(prop-2-enylamino)acetamide
CID 78908505
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide
CID 82358522
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837
2-(azepan-1-ium-1-yl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 3534908
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propanamide
CID 19591053
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
(E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate
CID 7659282

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide (CID 3112655) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide is C=CCCCCCCCC(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide?
The InChIKey is AQWXYCOZTBNAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2OS/c1-2-3-4-5-6-7-8-13-18(22)21-19-16(14-20)15-11-9-10-12-17(15)23-19/h2H,1,3-13H2,(H,21,22).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide has a molecular weight of 330.50 g/mol, XLogP of 5.35, 9 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)dec-9-enamide is sourced from PubChem (CID 3112655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).