[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone

C25H26N2O4S2 — CID 41080918

About [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone

[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone (PubChem CID 41080918) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
• PubChem CID: 41080918
• Molecular Formula: C25H26N2O4S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.13
• IUPAC Name: [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
• SMILES: COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)[C@@H]1CCCN1C(=O)c1cccs1)CC2
• InChI: InChI=1S/C25H26N2O4S2/c1-30-19-14-16-9-11-27(23(21-7-4-12-32-21)17(16)15-20(19)31-2)24(28)18-6-3-10-26(18)25(29)22-8-5-13-33-22/h4-5,7-8,12-15,18,23H,3,6,9-11H2,1-2H3/t18-,23-/m0/s1
• InChIKey: UNSWFSPJHRRVAU-MBSDFSHPSA-N
• XLogP: 4.61
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?

The IUPAC name of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone (CID 41080918) is [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone.

What is the SMILES notation for [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?

The canonical SMILES for [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone is COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)[C@@H]1CCCN1C(=O)c1cccs1)CC2.

What is the InChIKey of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?

The InChIKey is UNSWFSPJHRRVAU-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-30-19-14-16-9-11-27(23(21-7-4-12-32-21)17(16)15-20(19)31-2)24(28)18-6-3-10-26(18)25(29)22-8-5-13-33-22/h4-5,7-8,12-15,18,23H,3,6,9-11H2,1-2H3/t18-,23-/m0/s1.

What are the key properties of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?

[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone has a molecular weight of 482.63 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 41080918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).