(E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one

C25H24FNO4S — CID 46588706

About (E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one

(E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 46588706) has the molecular formula C25H24FNO4S and a molecular weight of 453.54 g/mol. Its IUPAC name is (E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 46588706
• Molecular Formula: C25H24FNO4S
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.14
• IUPAC Name: (E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccs2)cc1F
• InChI: InChI=1S/C25H24FNO4S/c1-29-20-8-6-16(13-19(20)26)7-9-24(28)27-11-10-17-14-21(30-2)22(31-3)15-18(17)25(27)23-5-4-12-32-23/h4-9,12-15,25H,10-11H2,1-3H3/b9-7+
• InChIKey: MAFSXRSMNULRKT-VQHVLOKHSA-N
• XLogP: 5.10
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one (CID 46588706) is (E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccs2)cc1F.

What is the InChIKey of (E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?

The InChIKey is MAFSXRSMNULRKT-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H24FNO4S/c1-29-20-8-6-16(13-19(20)26)7-9-24(28)27-11-10-17-14-21(30-2)22(31-3)15-18(17)25(27)23-5-4-12-32-23/h4-9,12-15,25H,10-11H2,1-3H3/b9-7+.

What are the key properties of (E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?

(E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 453.54 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 46588706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).