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

C35H34FN3O3S — CID 169134560

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

3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-N-propan-2-ylbenzamide (PubChem CID 169134560) has the molecular formula C35H34FN3O3S and a molecular weight of 595.74 g/mol. Its IUPAC name is 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-N-propan-2-ylbenzamide
• PubChem CID: 169134560
• Molecular Formula: C35H34FN3O3S
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.23
• IUPAC Name: 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-N-propan-2-ylbenzamide
• SMILES: COCCOc1cc(F)ccc1-c1c(-c2cccc(C(=O)NC(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
• InChI: InChI=1S/C35H34FN3O3S/c1-21(2)38-35(40)25-6-4-5-23(18-25)33-31(28-10-9-27(36)19-30(28)42-15-14-41-3)34-29(12-16-43-34)32(39-33)24-7-8-26-20-37-13-11-22(26)17-24/h4-10,12,16-19,21,37H,11,13-15,20H2,1-3H3,(H,38,40)
• InChIKey: RPAWLNANUZOCPX-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	7.25
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 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-N-propan-2-ylbenzamide?

The IUPAC name of 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-N-propan-2-ylbenzamide (CID 169134560) is 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-N-propan-2-ylbenzamide.

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

The canonical SMILES for 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-N-propan-2-ylbenzamide is COCCOc1cc(F)ccc1-c1c(-c2cccc(C(=O)NC(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12.

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

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

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

3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-N-propan-2-ylbenzamide has a molecular weight of 595.74 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 169134560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).