3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C25H25N3O3S — CID 25405065

About 3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 25405065) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• PubChem CID: 25405065
• Molecular Formula: C25H25N3O3S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.16
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• SMILES: COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)CCc1nc3ccccc3[nH]1)CC2
• InChI: InChI=1S/C25H25N3O3S/c1-30-20-14-16-11-12-28(25(22-8-5-13-32-22)17(16)15-21(20)31-2)24(29)10-9-23-26-18-6-3-4-7-19(18)27-23/h3-8,13-15,25H,9-12H2,1-2H3,(H,26,27)/t25-/m1/s1
• InChIKey: ITLNJDQVPAHUMO-RUZDIDTESA-N
• XLogP: 4.75
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 25405065) is 3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)CCc1nc3ccccc3[nH]1)CC2.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?

The InChIKey is ITLNJDQVPAHUMO-RUZDIDTESA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-30-20-14-16-11-12-28(25(22-8-5-13-32-22)17(16)15-21(20)31-2)24(29)10-9-23-26-18-6-3-4-7-19(18)27-23/h3-8,13-15,25H,9-12H2,1-2H3,(H,26,27)/t25-/m1/s1.

What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?

3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 447.56 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 25405065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).