(E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C26H27NO5S — CID 2346046

About (E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 2346046) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• PubChem CID: 2346046
• Molecular Formula: C26H27NO5S
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.16
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1OC
• InChI: InChI=1S/C26H27NO5S/c1-29-20-9-7-17(14-21(20)30-2)8-10-25(28)27-12-11-18-15-22(31-3)23(32-4)16-19(18)26(27)24-6-5-13-33-24/h5-10,13-16,26H,11-12H2,1-4H3/b10-8+/t26-/m0/s1
• InChIKey: ZIFGQYJPNNNJEU-QQOLHMHLSA-N
• XLogP: 4.97
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 2346046) is (E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1OC.

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

The InChIKey is ZIFGQYJPNNNJEU-QQOLHMHLSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-29-20-9-7-17(14-21(20)30-2)8-10-25(28)27-12-11-18-15-22(31-3)23(32-4)16-19(18)26(27)24-6-5-13-33-24/h5-10,13-16,26H,11-12H2,1-4H3/b10-8+/t26-/m0/s1.

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

(E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 465.57 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 2346046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).