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

C13H16N2OS — CID 729610

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C13H16N2OS/c1-8(2)12(16)15-13-10(7-14)9-5-3-4-6-11(9)17-13/h8H,3-6H2,1-2H3,(H,15,16)
InChIKeyWEQBJUFKTHOGLQ-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.09
Rot. Bonds2

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide (PubChem CID 729610) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
PubChem CID729610
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C13H16N2OS/c1-8(2)12(16)15-13-10(7-14)9-5-3-4-6-11(9)17-13/h8H,3-6H2,1-2H3,(H,15,16)
InChIKeyWEQBJUFKTHOGLQ-UHFFFAOYSA-N
XLogP3.09
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide (CID 729610) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide is CC(C)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide?
The InChIKey is WEQBJUFKTHOGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8(2)12(16)15-13-10(7-14)9-5-3-4-6-11(9)17-13/h8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide has a molecular weight of 248.35 g/mol, XLogP of 3.09, 2 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)-2-methylpropanamide is sourced from PubChem (CID 729610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).