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]propanamide

C34H32FN3O3S — CID 169134043

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]propanamide

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]propanamide (PubChem CID 169134043) has the molecular formula C34H32FN3O3S and a molecular weight of 581.71 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]propanamide.

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]propanamide
• PubChem CID: 169134043
• Molecular Formula: C34H32FN3O3S
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.21
• 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]propanamide
• SMILES: CCC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
• InChI: InChI=1S/C34H32FN3O3S/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/h4-10,12,16-19,36H,3,11,13-15,20H2,1-2H3,(H,37,39)
• InChIKey: FBZGDOSTFCQVJF-UHFFFAOYSA-N
• XLogP: 7.46
• 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	581.71
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]propanamide?

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]propanamide (CID 169134043) 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]propanamide.

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]propanamide?

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]propanamide is CCC(=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]propanamide?

The InChIKey is FBZGDOSTFCQVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O3S/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/h4-10,12,16-19,36H,3,11,13-15,20H2,1-2H3,(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]propanamide?

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]propanamide has a molecular weight of 581.71 g/mol, XLogP of 7.46, 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]propanamide is sourced from PubChem (CID 169134043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).