1-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylbenzimidazol-2-one

C26H27N3O4S — CID 46447927

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

1-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylbenzimidazol-2-one (PubChem CID 46447927) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 1-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylbenzimidazol-2-one
• PubChem CID: 46447927
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: 1-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylbenzimidazol-2-one
• SMILES: CCn1c(=O)n(CC(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccs2)c2ccccc21
• InChI: InChI=1S/C26H27N3O4S/c1-4-27-19-8-5-6-9-20(19)29(26(27)31)16-24(30)28-12-11-17-14-21(32-2)22(33-3)15-18(17)25(28)23-10-7-13-34-23/h5-10,13-15,25H,4,11-12,16H2,1-3H3
• InChIKey: FEUAIRVUERHGDY-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 65.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylbenzimidazol-2-one (CID 46447927) is 1-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylbenzimidazol-2-one.

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

The canonical SMILES for 1-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n(CC(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccs2)c2ccccc21.

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

The InChIKey is FEUAIRVUERHGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-4-27-19-8-5-6-9-20(19)29(26(27)31)16-24(30)28-12-11-17-14-21(32-2)22(33-3)15-18(17)25(28)23-10-7-13-34-23/h5-10,13-15,25H,4,11-12,16H2,1-3H3.

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

1-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylbenzimidazol-2-one has a molecular weight of 477.59 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 46447927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).