2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C23H23N3O2S — CID 22549205

IUPAC2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccccn2)C1c1cccs1
InChIInChI=1S/C23H23N3O2S/c1-15(2)14-26-21(18-10-7-13-29-18)20(16-8-3-4-9-17(16)23(26)28)22(27)25-19-11-5-6-12-24-19/h3-13,15,20-21H,14H2,1-2H3,(H,24,25,27)
InChIKeyJGCHPHPFLUBTMA-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.72
Rot. Bonds5

About 2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549205) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549205
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccccn2)C1c1cccs1
InChIInChI=1S/C23H23N3O2S/c1-15(2)14-26-21(18-10-7-13-29-18)20(16-8-3-4-9-17(16)23(26)28)22(27)25-19-11-5-6-12-24-19/h3-13,15,20-21H,14H2,1-2H3,(H,24,25,27)
InChIKeyJGCHPHPFLUBTMA-UHFFFAOYSA-N
XLogP4.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549205) is 2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccccn2)C1c1cccs1.
What is the InChIKey of 2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is JGCHPHPFLUBTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-15(2)14-26-21(18-10-7-13-29-18)20(16-8-3-4-9-17(16)23(26)28)22(27)25-19-11-5-6-12-24-19/h3-13,15,20-21H,14H2,1-2H3,(H,24,25,27).
What are the key properties of 2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).