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

C20H23N3OS — CID 4530685

IUPACN-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1
InChIInChI=1S/C20H23N3OS/c1-4-20(2,3)14-5-6-15-16(12-21)19(25-17(15)11-14)23-18(24)13-7-9-22-10-8-13/h7-10,14H,4-6,11H2,1-3H3,(H,23,24)
InChIKeyXTIRJRPCHKZKRW-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.81
Rot. Bonds4

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

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide (PubChem CID 4530685) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
PubChem CID4530685
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC NameN-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1
InChIInChI=1S/C20H23N3OS/c1-4-20(2,3)14-5-6-15-16(12-21)19(25-17(15)11-14)23-18(24)13-7-9-22-10-8-13/h7-10,14H,4-6,11H2,1-3H3,(H,23,24)
InChIKeyXTIRJRPCHKZKRW-UHFFFAOYSA-N
XLogP4.81
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.81
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-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide (CID 4530685) is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide is CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1.
What is the InChIKey of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?
The InChIKey is XTIRJRPCHKZKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-4-20(2,3)14-5-6-15-16(12-21)19(25-17(15)11-14)23-18(24)13-7-9-22-10-8-13/h7-10,14H,4-6,11H2,1-3H3,(H,23,24).
What are the key properties of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 4530685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).