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]-2,2-dimethylpropanamide

C37H38FN3O3S — CID 169136085

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]-2,2-dimethylpropanamide

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]-2,2-dimethylpropanamide (PubChem CID 169136085) has the molecular formula C37H38FN3O3S and a molecular weight of 623.79 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]-2,2-dimethylpropanamide.

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]-2,2-dimethylpropanamide
• PubChem CID: 169136085
• Molecular Formula: C37H38FN3O3S
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.26
• 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]-2,2-dimethylpropanamide
• SMILES: COCCOc1cc(F)ccc1-c1c(-c2cccc(CNC(=O)C(C)(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
• InChI: InChI=1S/C37H38FN3O3S/c1-37(2,3)36(42)40-21-23-6-5-7-25(18-23)34-32(29-11-10-28(38)20-31(29)44-16-15-43-4)35-30(13-17-45-35)33(41-34)26-8-9-27-22-39-14-12-24(27)19-26/h5-11,13,17-20,39H,12,14-16,21-22H2,1-4H3,(H,40,42)
• InChIKey: KMBHUVVXMPTVJL-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	7.77
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]-2,2-dimethylpropanamide?

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]-2,2-dimethylpropanamide (CID 169136085) 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]-2,2-dimethylpropanamide.

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]-2,2-dimethylpropanamide?

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]-2,2-dimethylpropanamide is COCCOc1cc(F)ccc1-c1c(-c2cccc(CNC(=O)C(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]-2,2-dimethylpropanamide?

The InChIKey is KMBHUVVXMPTVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN3O3S/c1-37(2,3)36(42)40-21-23-6-5-7-25(18-23)34-32(29-11-10-28(38)20-31(29)44-16-15-43-4)35-30(13-17-45-35)33(41-34)26-8-9-27-22-39-14-12-24(27)19-26/h5-11,13,17-20,39H,12,14-16,21-22H2,1-4H3,(H,40,42).

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]-2,2-dimethylpropanamide?

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]-2,2-dimethylpropanamide has a molecular weight of 623.79 g/mol, XLogP of 7.77, 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]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 169136085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).