N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide

C14H14N2OS — CID 115188332

IUPACN-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide
SMILESCCC(C#N)C(=O)NCc1csc2ccccc12
InChIInChI=1S/C14H14N2OS/c1-2-10(7-15)14(17)16-8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10H,2,8H2,1H3,(H,16,17)
InChIKeyBBMYAJBJEUXHEL-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.07
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide

N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide (PubChem CID 115188332) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide
PubChem CID115188332
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide
SMILESCCC(C#N)C(=O)NCc1csc2ccccc12
InChIInChI=1S/C14H14N2OS/c1-2-10(7-15)14(17)16-8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10H,2,8H2,1H3,(H,16,17)
InChIKeyBBMYAJBJEUXHEL-UHFFFAOYSA-N
XLogP3.07
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 115164300
2-amino-N-(1-benzothiophen-3-ylmethyl)-3-methoxypropanamide
CID 120986246
2-(1-benzothiophen-3-ylmethyl)butanenitrile
CID 116931610
3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile
CID 62699047
2-(1-benzothiophen-3-ylmethylamino)acetonitrile
CID 115131048
2-(1-benzothiophen-3-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 46261254
2-cyano-N-[(6-methyl-3-pyridinyl)methyl]butanamide
CID 55211780
2-cyano-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
CID 55208431
2-cyano-N-(2-phenylethyl)butanamide
CID 55207760
N-(1-benzothiophen-3-ylmethyl)pent-1-yn-3-amine
CID 106224711
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyanoformamide
CID 115172576
2-cyano-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 55209942

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide (CID 115188332) is N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide is CCC(C#N)C(=O)NCc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide?
The InChIKey is BBMYAJBJEUXHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-2-10(7-15)14(17)16-8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10H,2,8H2,1H3,(H,16,17).
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide?
N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide has a molecular weight of 258.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide is sourced from PubChem (CID 115188332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).