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

C19H21N3OS — CID 2862793

IUPACN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1
InChIInChI=1S/C19H21N3OS/c1-19(2,3)13-4-5-14-15(11-20)18(24-16(14)10-13)22-17(23)12-6-8-21-9-7-12/h6-9,13H,4-5,10H2,1-3H3,(H,22,23)
InChIKeyKRENOCAMJWBHKD-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.42
Rot. Bonds2

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

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide (PubChem CID 2862793) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide
PubChem CID2862793
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1
InChIInChI=1S/C19H21N3OS/c1-19(2,3)13-4-5-14-15(11-20)18(24-16(14)10-13)22-17(23)12-6-8-21-9-7-12/h6-9,13H,4-5,10H2,1-3H3,(H,22,23)
InChIKeyKRENOCAMJWBHKD-UHFFFAOYSA-N
XLogP4.42
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide?
The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide (CID 2862793) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide?
The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1.
What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide?
The InChIKey is KRENOCAMJWBHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-19(2,3)13-4-5-14-15(11-20)18(24-16(14)10-13)22-17(23)12-6-8-21-9-7-12/h6-9,13H,4-5,10H2,1-3H3,(H,22,23).
What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide?
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 2862793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).