N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

C16H20N2OS — CID 112723313

IUPACN-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC(C)CN(CCC#N)C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C16H20N2OS/c1-12(2)11-18(9-5-8-17)16(19)15-10-13-6-3-4-7-14(13)20-15/h3-4,6-7,12,15H,5,9-11H2,1-2H3
InChIKeyATLILBCOLYLPQE-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.10
Rot. Bonds5

About N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 112723313) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID112723313
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC NameN-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC(C)CN(CCC#N)C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C16H20N2OS/c1-12(2)11-18(9-5-8-17)16(19)15-10-13-6-3-4-7-14(13)20-15/h3-4,6-7,12,15H,5,9-11H2,1-2H3
InChIKeyATLILBCOLYLPQE-UHFFFAOYSA-N
XLogP3.10
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 112723313) is N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is CC(C)CN(CCC#N)C(=O)C1Cc2ccccc2S1.
What is the InChIKey of N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is ATLILBCOLYLPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-12(2)11-18(9-5-8-17)16(19)15-10-13-6-3-4-7-14(13)20-15/h3-4,6-7,12,15H,5,9-11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 288.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 112723313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).