3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide

C16H18N2OS — CID 87927695

IUPAC3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide
SMILESCCN(C#N)C(=O)C(C)(C)Cc1csc2ccccc12
InChIInChI=1S/C16H18N2OS/c1-4-18(11-17)15(19)16(2,3)9-12-10-20-14-8-6-5-7-13(12)14/h5-8,10H,4,9H2,1-3H3
InChIKeyKZGWKXXOJYDTNE-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.80
Rot. Bonds4

About 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide

3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide (PubChem CID 87927695) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide
PubChem CID87927695
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide
SMILESCCN(C#N)C(=O)C(C)(C)Cc1csc2ccccc12
InChIInChI=1S/C16H18N2OS/c1-4-18(11-17)15(19)16(2,3)9-12-10-20-14-8-6-5-7-13(12)14/h5-8,10H,4,9H2,1-3H3
InChIKeyKZGWKXXOJYDTNE-UHFFFAOYSA-N
XLogP3.80
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114
3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide
CID 87927162
4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 91033245
4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481651
N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
CID 115172418
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide
CID 115172721
ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate
CID 102639305
3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene
CID 66048185
2-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 63738676
2-(1-benzothiophen-3-yl)ethyl-methylcyanamide
CID 117043578
N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide
CID 87927870
3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 116932204

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide?
The IUPAC name of 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide (CID 87927695) is 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide is CCN(C#N)C(=O)C(C)(C)Cc1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide?
The InChIKey is KZGWKXXOJYDTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-4-18(11-17)15(19)16(2,3)9-12-10-20-14-8-6-5-7-13(12)14/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide?
3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide has a molecular weight of 286.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide is sourced from PubChem (CID 87927695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).