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

C27H28N2O2S — CID 20873242

IUPAC2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCCc1ccccc1)C1c2ccccc2C(=O)N(C2CCCC2)C1c1cccs1
InChIInChI=1S/C27H28N2O2S/c30-26(28-17-16-19-9-2-1-3-10-19)24-21-13-6-7-14-22(21)27(31)29(20-11-4-5-12-20)25(24)23-15-8-18-32-23/h1-3,6-10,13-15,18,20,24-25H,4-5,11-12,16-17H2,(H,28,30)
InChIKeyDJHXSHKFYHXBKH-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.33
Rot. Bonds6

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

2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 20873242) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID20873242
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCCc1ccccc1)C1c2ccccc2C(=O)N(C2CCCC2)C1c1cccs1
InChIInChI=1S/C27H28N2O2S/c30-26(28-17-16-19-9-2-1-3-10-19)24-21-13-6-7-14-22(21)27(31)29(20-11-4-5-12-20)25(24)23-15-8-18-32-23/h1-3,6-10,13-15,18,20,24-25H,4-5,11-12,16-17H2,(H,28,30)
InChIKeyDJHXSHKFYHXBKH-UHFFFAOYSA-N
XLogP5.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.33
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-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 20873242) is 2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is O=C(NCCc1ccccc1)C1c2ccccc2C(=O)N(C2CCCC2)C1c1cccs1.
What is the InChIKey of 2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is DJHXSHKFYHXBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c30-26(28-17-16-19-9-2-1-3-10-19)24-21-13-6-7-14-22(21)27(31)29(20-11-4-5-12-20)25(24)23-15-8-18-32-23/h1-3,6-10,13-15,18,20,24-25H,4-5,11-12,16-17H2,(H,28,30).
What are the key properties of 2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 5.33, 6 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-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 20873242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).