(3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C28H32N2O4S — CID 92704691

About (3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92704691) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is (3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 92704691
• Molecular Formula: C28H32N2O4S
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.21
• IUPAC Name: (3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COc1ccc(CCNC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)c(OC)c1
• InChI: InChI=1S/C28H32N2O4S/c1-18(2)17-30-26(24-10-7-15-35-24)25(21-8-5-6-9-22(21)28(30)32)27(31)29-14-13-19-11-12-20(33-3)16-23(19)34-4/h5-12,15-16,18,25-26H,13-14,17H2,1-4H3,(H,29,31)/t25-,26-/m0/s1
• InChIKey: LDNSLZWOMQMAQK-UIOOFZCWSA-N
• XLogP: 5.06
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 92704691) is (3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(CCNC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)c(OC)c1.

What is the InChIKey of (3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is LDNSLZWOMQMAQK-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-18(2)17-30-26(24-10-7-15-35-24)25(21-8-5-6-9-22(21)28(30)32)27(31)29-14-13-19-11-12-20(33-3)16-23(19)34-4/h5-12,15-16,18,25-26H,13-14,17H2,1-4H3,(H,29,31)/t25-,26-/m0/s1.

What are the key properties of (3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 492.64 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92704691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).