2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C24H25N3O2S — CID 22549324

IUPAC2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)nc1
InChIInChI=1S/C24H25N3O2S/c1-15(2)14-27-22(19-9-6-12-30-19)21(17-7-4-5-8-18(17)24(27)29)23(28)26-20-11-10-16(3)13-25-20/h4-13,15,21-22H,14H2,1-3H3,(H,25,26,28)
InChIKeyFFOQTUSDOQUHSC-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.03
Rot. Bonds5

About 2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549324) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549324
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)nc1
InChIInChI=1S/C24H25N3O2S/c1-15(2)14-27-22(19-9-6-12-30-19)21(17-7-4-5-8-18(17)24(27)29)23(28)26-20-11-10-16(3)13-25-20/h4-13,15,21-22H,14H2,1-3H3,(H,25,26,28)
InChIKeyFFOQTUSDOQUHSC-UHFFFAOYSA-N
XLogP5.03
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549324) is 2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is Cc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)nc1.
What is the InChIKey of 2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is FFOQTUSDOQUHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-15(2)14-27-22(19-9-6-12-30-19)21(17-7-4-5-8-18(17)24(27)29)23(28)26-20-11-10-16(3)13-25-20/h4-13,15,21-22H,14H2,1-3H3,(H,25,26,28).
What are the key properties of 2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-N-(5-methyl-2-pyridinyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).