(E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one

C₅₄H₄₆N₄O₂S₂ — CID 156810200

About (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one

(E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one (PubChem CID 156810200) has the molecular formula C₅₄H₄₆N₄O₂S₂ and a molecular weight of 847.12 g/mol. Its IUPAC name is (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one
• PubChem CID: 156810200
• Molecular Formula: C₅₄H₄₆N₄O₂S₂
• Molecular Weight: 847.12 g/mol
• Exact Mass: 846.31
• IUPAC Name: (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(C/C=C/C(=O)N3Cc4sc(C)cc4C(c4ccccc4-c4cnc(C)c5ccccc45)C3)cc2C(c2ccccc2-c2cnc(C)c3ccccc23)C1
• InChI: InChI=1S/C54H46N4O2S2/c1-5-53(59)57-29-50(44-23-13-11-21-42(44)48-28-56-35(4)38-17-7-9-19-40(38)48)46-26-36(62-52(46)32-57)15-14-24-54(60)58-30-49(45-25-33(2)61-51(45)31-58)43-22-12-10-20-41(43)47-27-55-34(3)37-16-6-8-18-39(37)47/h5-14,16-28,49-50H,1,15,29-32H2,2-4H3/b24-14+
• InChIKey: JQTHHAVRAFKTPM-ZVHZXABRSA-N
• XLogP: 12.10
• TPSA: 66.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.12
LogP ≤ 5	12.10
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)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?

The IUPAC name of (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one (CID 156810200) is (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one is C=CC(=O)N1Cc2sc(C/C=C/C(=O)N3Cc4sc(C)cc4C(c4ccccc4-c4cnc(C)c5ccccc45)C3)cc2C(c2ccccc2-c2cnc(C)c3ccccc23)C1.

What is the InChIKey of (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?

The InChIKey is JQTHHAVRAFKTPM-ZVHZXABRSA-N. The full InChI is InChI=1S/C54H46N4O2S2/c1-5-53(59)57-29-50(44-23-13-11-21-42(44)48-28-56-35(4)38-17-7-9-19-40(38)48)46-26-36(62-52(46)32-57)15-14-24-54(60)58-30-49(45-25-33(2)61-51(45)31-58)43-22-12-10-20-41(43)47-27-55-34(3)37-16-6-8-18-39(37)47/h5-14,16-28,49-50H,1,15,29-32H2,2-4H3/b24-14+.

What are the key properties of (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?

(E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one has a molecular weight of 847.12 g/mol, XLogP of 12.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one is sourced from PubChem (CID 156810200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156810200 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.