N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C29H34N2O6S — CID 22334257

About N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22334257) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 22334257
• Molecular Formula: C29H34N2O6S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.21
• IUPAC Name: N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CCOc1ccc(CCNC(=O)C2c3cc(OC)c(OC)cc3C(=O)N(C)C2c2cccs2)cc1OCC
• InChI: InChI=1S/C29H34N2O6S/c1-6-36-21-11-10-18(15-24(21)37-7-2)12-13-30-28(32)26-19-16-22(34-4)23(35-5)17-20(19)29(33)31(3)27(26)25-9-8-14-38-25/h8-11,14-17,26-27H,6-7,12-13H2,1-5H3,(H,30,32)
• InChIKey: GELTYOFSJFQVFG-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22334257) is N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCOc1ccc(CCNC(=O)C2c3cc(OC)c(OC)cc3C(=O)N(C)C2c2cccs2)cc1OCC.

What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is GELTYOFSJFQVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-6-36-21-11-10-18(15-24(21)37-7-2)12-13-30-28(32)26-19-16-22(34-4)23(35-5)17-20(19)29(33)31(3)27(26)25-9-8-14-38-25/h8-11,14-17,26-27H,6-7,12-13H2,1-5H3,(H,30,32).

What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22334257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).