(1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline

C21H20ClNO4S2 — CID 2529792

About (1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline

(1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 2529792) has the molecular formula C21H20ClNO4S2 and a molecular weight of 449.98 g/mol. Its IUPAC name is (1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: (1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
• PubChem CID: 2529792
• Molecular Formula: C21H20ClNO4S2
• Molecular Weight: 449.98 g/mol
• Exact Mass: 449.05
• IUPAC Name: (1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
• SMILES: COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(S(=O)(=O)c1ccc(Cl)s1)CC2
• InChI: InChI=1S/C21H20ClNO4S2/c1-26-17-12-15-10-11-23(29(24,25)20-9-8-19(22)28-20)21(14-6-4-3-5-7-14)16(15)13-18(17)27-2/h3-9,12-13,21H,10-11H2,1-2H3/t21-/m1/s1
• InChIKey: IYRBDQCUODZXTH-OAQYLSRUSA-N
• XLogP: 4.76
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.98
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline?

The IUPAC name of (1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline (CID 2529792) is (1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for (1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for (1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(S(=O)(=O)c1ccc(Cl)s1)CC2.

What is the InChIKey of (1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline?

The InChIKey is IYRBDQCUODZXTH-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20ClNO4S2/c1-26-17-12-15-10-11-23(29(24,25)20-9-8-19(22)28-20)21(14-6-4-3-5-7-14)16(15)13-18(17)27-2/h3-9,12-13,21H,10-11H2,1-2H3/t21-/m1/s1.

What are the key properties of (1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline?

(1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 449.98 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 2529792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).