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

C17H17N3OS — CID 5202848

IUPACN-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
SMILESCCC1CCc2c(sc(NC(=O)c3cccnc3)c2C#N)C1
InChIInChI=1S/C17H17N3OS/c1-2-11-5-6-13-14(9-18)17(22-15(13)8-11)20-16(21)12-4-3-7-19-10-12/h3-4,7,10-11H,2,5-6,8H2,1H3,(H,20,21)
InChIKeyBBDHTZXPXYIPNS-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-3-carboxamide

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide (PubChem CID 5202848) 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-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
PubChem CID5202848
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-3-carboxamide
SMILESCCC1CCc2c(sc(NC(=O)c3cccnc3)c2C#N)C1
InChIInChI=1S/C17H17N3OS/c1-2-11-5-6-13-14(9-18)17(22-15(13)8-11)20-16(21)12-4-3-7-19-10-12/h3-4,7,10-11H,2,5-6,8H2,1H3,(H,20,21)
InChIKeyBBDHTZXPXYIPNS-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide (CID 5202848) is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide is CCC1CCc2c(sc(NC(=O)c3cccnc3)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide?
The InChIKey is BBDHTZXPXYIPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-11-5-6-13-14(9-18)17(22-15(13)8-11)20-16(21)12-4-3-7-19-10-12/h3-4,7,10-11H,2,5-6,8H2,1H3,(H,20,21).
What are the key properties of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide?
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-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-3-carboxamide is sourced from PubChem (CID 5202848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).