3-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C25H24N2O3S3 — CID 43022509

About 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 43022509) has the molecular formula C25H24N2O3S3 and a molecular weight of 496.68 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• PubChem CID: 43022509
• Molecular Formula: C25H24N2O3S3
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.09
• IUPAC Name: 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• SMILES: COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)CCSc1nc3ccccc3s1)CC2
• InChI: InChI=1S/C25H24N2O3S3/c1-29-19-14-16-9-11-27(24(22-8-5-12-31-22)17(16)15-20(19)30-2)23(28)10-13-32-25-26-18-6-3-4-7-21(18)33-25/h3-8,12,14-15,24H,9-11,13H2,1-2H3
• InChIKey: XNZXZQPVBUDFIY-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 51.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 43022509) is 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

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

The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)CCSc1nc3ccccc3s1)CC2.

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

The InChIKey is XNZXZQPVBUDFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S3/c1-29-19-14-16-9-11-27(24(22-8-5-12-31-22)17(16)15-20(19)30-2)23(28)10-13-32-25-26-18-6-3-4-7-21(18)33-25/h3-8,12,14-15,24H,9-11,13H2,1-2H3.

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

3-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 496.68 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 43022509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).