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

C32H30FN3O2S — CID 169136206

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

[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methanamine (PubChem CID 169136206) has the molecular formula C32H30FN3O2S and a molecular weight of 539.68 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]phenyl]methanamine.

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]phenyl]methanamine
• PubChem CID: 169136206
• Molecular Formula: C32H30FN3O2S
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.20
• 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]phenyl]methanamine
• SMILES: COCCOc1cc(F)ccc1-c1c(-c2cccc(CN)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
• InChI: InChI=1S/C32H30FN3O2S/c1-37-12-13-38-28-17-25(33)7-8-26(28)29-31(22-4-2-3-20(15-22)18-34)36-30(27-10-14-39-32(27)29)23-5-6-24-19-35-11-9-21(24)16-23/h2-8,10,14-17,35H,9,11-13,18-19,34H2,1H3
• InChIKey: PKFIMLPINFICEI-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 69.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	6.57
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]phenyl]methanamine?

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]phenyl]methanamine (CID 169136206) is [3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methanamine.

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]phenyl]methanamine?

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]phenyl]methanamine is COCCOc1cc(F)ccc1-c1c(-c2cccc(CN)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]phenyl]methanamine?

The InChIKey is PKFIMLPINFICEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O2S/c1-37-12-13-38-28-17-25(33)7-8-26(28)29-31(22-4-2-3-20(15-22)18-34)36-30(27-10-14-39-32(27)29)23-5-6-24-19-35-11-9-21(24)16-23/h2-8,10,14-17,35H,9,11-13,18-19,34H2,1H3.

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]phenyl]methanamine?

[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methanamine has a molecular weight of 539.68 g/mol, XLogP of 6.57, 8 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]phenyl]methanamine is sourced from PubChem (CID 169136206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).