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

C26H26N2O3S — CID 22549488

IUPAC2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)cc1
InChIInChI=1S/C26H26N2O3S/c1-31-19-14-12-17(13-15-19)27-25(29)23-20-9-4-5-10-21(20)26(30)28(18-7-2-3-8-18)24(23)22-11-6-16-32-22/h4-6,9-16,18,23-24H,2-3,7-8H2,1H3,(H,27,29)
InChIKeyDGVWBPFNDGANNQ-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.62
Rot. Bonds5

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

2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549488) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549488
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)cc1
InChIInChI=1S/C26H26N2O3S/c1-31-19-14-12-17(13-15-19)27-25(29)23-20-9-4-5-10-21(20)26(30)28(18-7-2-3-8-18)24(23)22-11-6-16-32-22/h4-6,9-16,18,23-24H,2-3,7-8H2,1H3,(H,27,29)
InChIKeyDGVWBPFNDGANNQ-UHFFFAOYSA-N
XLogP5.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549488) is 2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(NC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)cc1.
What is the InChIKey of 2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is DGVWBPFNDGANNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-31-19-14-12-17(13-15-19)27-25(29)23-20-9-4-5-10-21(20)26(30)28(18-7-2-3-8-18)24(23)22-11-6-16-32-22/h4-6,9-16,18,23-24H,2-3,7-8H2,1H3,(H,27,29).
What are the key properties of 2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).