2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C24H25N3O3S2 — CID 27071830

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 27071830) has the molecular formula C24H25N3O3S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 27071830
• Molecular Formula: C24H25N3O3S2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.13
• IUPAC Name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1cc2c(cc1OC)CN(CC(=O)N1N=C(c3cccs3)C[C@H]1c1cccs1)CC2
• InChI: InChI=1S/C24H25N3O3S2/c1-29-20-11-16-7-8-26(14-17(16)12-21(20)30-2)15-24(28)27-19(23-6-4-10-32-23)13-18(25-27)22-5-3-9-31-22/h3-6,9-12,19H,7-8,13-15H2,1-2H3/t19-/m0/s1
• InChIKey: RWABIHXQEQQXHC-IBGZPJMESA-N
• XLogP: 4.56
• TPSA: 54.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 27071830) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1cc2c(cc1OC)CN(CC(=O)N1N=C(c3cccs3)C[C@H]1c1cccs1)CC2.

What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is RWABIHXQEQQXHC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25N3O3S2/c1-29-20-11-16-7-8-26(14-17(16)12-21(20)30-2)15-24(28)27-19(23-6-4-10-32-23)13-18(25-27)22-5-3-9-31-22/h3-6,9-12,19H,7-8,13-15H2,1-2H3/t19-/m0/s1.

What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 467.62 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 27071830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).