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]-3,3-dimethylbutanamide

C38H40FN3O3S — CID 169134850

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]-3,3-dimethylbutanamide

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]-3,3-dimethylbutanamide (PubChem CID 169134850) has the molecular formula C38H40FN3O3S and a molecular weight of 637.82 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]-3,3-dimethylbutanamide.

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]-3,3-dimethylbutanamide
• PubChem CID: 169134850
• Molecular Formula: C38H40FN3O3S
• Molecular Weight: 637.82 g/mol
• Exact Mass: 637.28
• 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]-3,3-dimethylbutanamide
• SMILES: COCCOc1cc(F)ccc1-c1c(-c2cccc(CNC(=O)CC(C)(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
• InChI: InChI=1S/C38H40FN3O3S/c1-38(2,3)21-33(43)41-22-24-6-5-7-26(18-24)36-34(30-11-10-29(39)20-32(30)45-16-15-44-4)37-31(13-17-46-37)35(42-36)27-8-9-28-23-40-14-12-25(28)19-27/h5-11,13,17-20,40H,12,14-16,21-23H2,1-4H3,(H,41,43)
• InChIKey: OSFVVKOJLWGZKE-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	8.16
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]-3,3-dimethylbutanamide?

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]-3,3-dimethylbutanamide (CID 169134850) 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]-3,3-dimethylbutanamide.

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]-3,3-dimethylbutanamide?

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]-3,3-dimethylbutanamide is COCCOc1cc(F)ccc1-c1c(-c2cccc(CNC(=O)CC(C)(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12.

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]-3,3-dimethylbutanamide?

The InChIKey is OSFVVKOJLWGZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN3O3S/c1-38(2,3)21-33(43)41-22-24-6-5-7-26(18-24)36-34(30-11-10-29(39)20-32(30)45-16-15-44-4)37-31(13-17-46-37)35(42-36)27-8-9-28-23-40-14-12-25(28)19-27/h5-11,13,17-20,40H,12,14-16,21-23H2,1-4H3,(H,41,43).

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]-3,3-dimethylbutanamide?

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]-3,3-dimethylbutanamide has a molecular weight of 637.82 g/mol, XLogP of 8.16, 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]-3,3-dimethylbutanamide is sourced from PubChem (CID 169134850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).