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

C17H17N3OS — CID 3576756

IUPACN-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide
SMILESCCC1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1
InChIInChI=1S/C17H17N3OS/c1-2-11-3-4-13-14(10-18)17(22-15(13)9-11)20-16(21)12-5-7-19-8-6-12/h5-8,11H,2-4,9H2,1H3,(H,20,21)
InChIKeyGKVGPDGZKYWCCT-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.78
Rot. Bonds3

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

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide (PubChem CID 3576756) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide
PubChem CID3576756
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC NameN-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide
SMILESCCC1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1
InChIInChI=1S/C17H17N3OS/c1-2-11-3-4-13-14(10-18)17(22-15(13)9-11)20-16(21)12-5-7-19-8-6-12/h5-8,11H,2-4,9H2,1H3,(H,20,21)
InChIKeyGKVGPDGZKYWCCT-UHFFFAOYSA-N
XLogP3.78
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide?
The IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide (CID 3576756) is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide?
The canonical SMILES for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide is CCC1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide?
The InChIKey is GKVGPDGZKYWCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-11-3-4-13-14(10-18)17(22-15(13)9-11)20-16(21)12-5-7-19-8-6-12/h5-8,11H,2-4,9H2,1H3,(H,20,21).
What are the key properties of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide?
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 3576756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).