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

C36H34FN3O3S — CID 169135576

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

N-[2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]ethyl]prop-2-enamide (PubChem CID 169135576) has the molecular formula C36H34FN3O3S and a molecular weight of 607.75 g/mol. Its IUPAC name is N-[2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]ethyl]prop-2-enamide
• PubChem CID: 169135576
• Molecular Formula: C36H34FN3O3S
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.23
• IUPAC Name: N-[2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]ethyl]prop-2-enamide
• SMILES: C=CC(=O)NCCc1cccc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
• InChI: InChI=1S/C36H34FN3O3S/c1-3-32(41)39-15-11-23-5-4-6-25(19-23)35-33(29-10-9-28(37)21-31(29)43-17-16-42-2)36-30(13-18-44-36)34(40-35)26-7-8-27-22-38-14-12-24(27)20-26/h3-10,13,18-21,38H,1,11-12,14-17,22H2,2H3,(H,39,41)
• InChIKey: PEHPJQCDAVFBDI-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]ethyl]prop-2-enamide?

The IUPAC name of N-[2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]ethyl]prop-2-enamide (CID 169135576) is N-[2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]ethyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]ethyl]prop-2-enamide is C=CC(=O)NCCc1cccc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1.

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

The InChIKey is PEHPJQCDAVFBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN3O3S/c1-3-32(41)39-15-11-23-5-4-6-25(19-23)35-33(29-10-9-28(37)21-31(29)43-17-16-42-2)36-30(13-18-44-36)34(40-35)26-7-8-27-22-38-14-12-24(27)20-26/h3-10,13,18-21,38H,1,11-12,14-17,22H2,2H3,(H,39,41).

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

N-[2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]ethyl]prop-2-enamide has a molecular weight of 607.75 g/mol, XLogP of 6.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 169135576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).