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]methyl]propanamide

C35H34FN3O3S — CID 169136333

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]methyl]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]methyl]propanamide (PubChem CID 169136333) has the molecular formula C35H34FN3O3S and a molecular weight of 595.74 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]methyl]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]methyl]propanamide
• PubChem CID: 169136333
• Molecular Formula: C35H34FN3O3S
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.23
• 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]methyl]propanamide
• SMILES: CCC(=O)NCc1cccc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
• InChI: InChI=1S/C35H34FN3O3S/c1-3-31(40)38-20-22-5-4-6-24(17-22)34-32(28-10-9-27(36)19-30(28)42-15-14-41-2)35-29(12-16-43-35)33(39-34)25-7-8-26-21-37-13-11-23(26)18-25/h4-10,12,16-19,37H,3,11,13-15,20-21H2,1-2H3,(H,38,40)
• InChIKey: HVKSELBICHRFFY-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	7.13
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]methyl]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]methyl]propanamide (CID 169136333) 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]methyl]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]methyl]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]methyl]propanamide is CCC(=O)NCc1cccc(-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]methyl]propanamide?

The InChIKey is HVKSELBICHRFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O3S/c1-3-31(40)38-20-22-5-4-6-24(17-22)34-32(28-10-9-27(36)19-30(28)42-15-14-41-2)35-29(12-16-43-35)33(39-34)25-7-8-26-21-37-13-11-23(26)18-25/h4-10,12,16-19,37H,3,11,13-15,20-21H2,1-2H3,(H,38,40).

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]methyl]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]methyl]propanamide has a molecular weight of 595.74 g/mol, XLogP of 7.13, 10 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]methyl]propanamide is sourced from PubChem (CID 169136333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).