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

C13H14N2OS — CID 694422

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide
SMILESN#Cc1c(NC(=O)C2CC2)sc2c1CCCC2
InChIInChI=1S/C13H14N2OS/c14-7-10-9-3-1-2-4-11(9)17-13(10)15-12(16)8-5-6-8/h8H,1-6H2,(H,15,16)
InChIKeyDAYQQRFQUSNVLD-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.85
Rot. Bonds2

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide (PubChem CID 694422) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide
PubChem CID694422
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide
SMILESN#Cc1c(NC(=O)C2CC2)sc2c1CCCC2
InChIInChI=1S/C13H14N2OS/c14-7-10-9-3-1-2-4-11(9)17-13(10)15-12(16)8-5-6-8/h8H,1-6H2,(H,15,16)
InChIKeyDAYQQRFQUSNVLD-UHFFFAOYSA-N
XLogP2.85
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.85
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)cyclopropanecarboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide (CID 694422) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide is N#Cc1c(NC(=O)C2CC2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide?
The InChIKey is DAYQQRFQUSNVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c14-7-10-9-3-1-2-4-11(9)17-13(10)15-12(16)8-5-6-8/h8H,1-6H2,(H,15,16).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide has a molecular weight of 246.33 g/mol, XLogP of 2.85, 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)cyclopropanecarboxamide is sourced from PubChem (CID 694422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).