N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide

C₃₄H₃₀FN₃O₃S — CID 169134003

About N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide

N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide (PubChem CID 169134003) has the molecular formula C₃₄H₃₀FN₃O₃S and a molecular weight of 579.70 g/mol. Its IUPAC name is N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
• PubChem CID: 169134003
• Molecular Formula: C₃₄H₃₀FN₃O₃S
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.20
• IUPAC Name: N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
• InChI: InChI=1S/C34H30FN3O3S/c1-3-30(39)37-26-6-4-5-22(18-26)33-31(27-10-9-25(35)19-29(27)41-15-14-40-2)34-28(12-16-42-34)32(38-33)23-7-8-24-20-36-13-11-21(24)17-23/h3-10,12,16-19,36H,1,11,13-15,20H2,2H3,(H,37,39)
• InChIKey: CEIJAZXDCYMWAZ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide (CID 169134003) is N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1.

What is the InChIKey of N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?

The InChIKey is CEIJAZXDCYMWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN3O3S/c1-3-30(39)37-26-6-4-5-22(18-26)33-31(27-10-9-25(35)19-29(27)41-15-14-40-2)34-28(12-16-42-34)32(38-33)23-7-8-24-20-36-13-11-21(24)17-23/h3-10,12,16-19,36H,1,11,13-15,20H2,2H3,(H,37,39).

What are the key properties of N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?

N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide has a molecular weight of 579.70 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 169134003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169134003 — identifiers, structure, computed properties (public domain)

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