2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C28H30N2O2S — CID 22549441

IUPAC2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)c1ccc(NC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)cc1
InChIInChI=1S/C28H30N2O2S/c1-18(2)19-13-15-20(16-14-19)29-27(31)25-22-10-5-6-11-23(22)28(32)30(21-8-3-4-9-21)26(25)24-12-7-17-33-24/h5-7,10-18,21,25-26H,3-4,8-9H2,1-2H3,(H,29,31)
InChIKeyVXEWVLICXWMRBF-UHFFFAOYSA-N
MW458.63 g/mol
LogP6.73
Rot. Bonds5

About 2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549441) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549441
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC Name2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)c1ccc(NC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)cc1
InChIInChI=1S/C28H30N2O2S/c1-18(2)19-13-15-20(16-14-19)29-27(31)25-22-10-5-6-11-23(22)28(32)30(21-8-3-4-9-21)26(25)24-12-7-17-33-24/h5-7,10-18,21,25-26H,3-4,8-9H2,1-2H3,(H,29,31)
InChIKeyVXEWVLICXWMRBF-UHFFFAOYSA-N
XLogP6.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549441) is 2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)c1ccc(NC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)cc1.
What is the InChIKey of 2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is VXEWVLICXWMRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-18(2)19-13-15-20(16-14-19)29-27(31)25-22-10-5-6-11-23(22)28(32)30(21-8-3-4-9-21)26(25)24-12-7-17-33-24/h5-7,10-18,21,25-26H,3-4,8-9H2,1-2H3,(H,29,31).
What are the key properties of 2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 458.63 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).