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

C28H32N2O2S — CID 22549325

IUPAC2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)NC(C)CCc2ccccc2)C1c1cccs1
InChIInChI=1S/C28H32N2O2S/c1-19(2)18-30-26(24-14-9-17-33-24)25(22-12-7-8-13-23(22)28(30)32)27(31)29-20(3)15-16-21-10-5-4-6-11-21/h4-14,17,19-20,25-26H,15-16,18H2,1-3H3,(H,29,31)
InChIKeyNTFPYDRQWGSHDD-UHFFFAOYSA-N
MW460.64 g/mol
LogP5.82
Rot. Bonds8

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

2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549325) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549325
Molecular FormulaC28H32N2O2S
Molecular Weight460.64 g/mol
Exact Mass460.22
IUPAC Name2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)NC(C)CCc2ccccc2)C1c1cccs1
InChIInChI=1S/C28H32N2O2S/c1-19(2)18-30-26(24-14-9-17-33-24)25(22-12-7-8-13-23(22)28(30)32)27(31)29-20(3)15-16-21-10-5-4-6-11-21/h4-14,17,19-20,25-26H,15-16,18H2,1-3H3,(H,29,31)
InChIKeyNTFPYDRQWGSHDD-UHFFFAOYSA-N
XLogP5.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549325) is 2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2C(C(=O)NC(C)CCc2ccccc2)C1c1cccs1.
What is the InChIKey of 2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is NTFPYDRQWGSHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S/c1-19(2)18-30-26(24-14-9-17-33-24)25(22-12-7-8-13-23(22)28(30)32)27(31)29-20(3)15-16-21-10-5-4-6-11-21/h4-14,17,19-20,25-26H,15-16,18H2,1-3H3,(H,29,31).
What are the key properties of 2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 460.64 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).