(E)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-thiophen-2-ylprop-2-en-1-one

C24H23NO3S — CID 26900276

About (E)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 26900276) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is (E)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-thiophen-2-ylprop-2-en-1-one
• PubChem CID: 26900276
• Molecular Formula: C24H23NO3S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.14
• IUPAC Name: (E)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-thiophen-2-ylprop-2-en-1-one
• SMILES: COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)/C=C/c1cccs1)CC2
• InChI: InChI=1S/C24H23NO3S/c1-27-21-15-18-12-13-25(23(26)11-10-19-9-6-14-29-19)24(17-7-4-3-5-8-17)20(18)16-22(21)28-2/h3-11,14-16,24H,12-13H2,1-2H3/b11-10+/t24-/m1/s1
• InChIKey: LDPCVTMQYSSUSX-NFPSEPLVSA-N
• XLogP: 4.95
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 26900276) is (E)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-thiophen-2-ylprop-2-en-1-one.

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

The canonical SMILES for (E)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-thiophen-2-ylprop-2-en-1-one is COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)/C=C/c1cccs1)CC2.

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

The InChIKey is LDPCVTMQYSSUSX-NFPSEPLVSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-27-21-15-18-12-13-25(23(26)11-10-19-9-6-14-29-19)24(17-7-4-3-5-8-17)20(18)16-22(21)28-2/h3-11,14-16,24H,12-13H2,1-2H3/b11-10+/t24-/m1/s1.

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

(E)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 405.52 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 26900276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).