N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide

C35H31FN2O4S — CID 169135559

About N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide

N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide (PubChem CID 169135559) has the molecular formula C35H31FN2O4S and a molecular weight of 594.71 g/mol. Its IUPAC name is N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
• PubChem CID: 169135559
• Molecular Formula: C35H31FN2O4S
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.20
• IUPAC Name: N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)CCC(O)C4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
• InChI: InChI=1S/C35H31FN2O4S/c1-3-31(40)37-26-6-4-5-23(18-26)34-32(28-12-10-25(36)20-30(28)42-15-14-41-2)35-29(13-16-43-35)33(38-34)24-8-7-22-19-27(39)11-9-21(22)17-24/h3-8,10,12-13,16-18,20,27,39H,1,9,11,14-15,19H2,2H3,(H,37,40)
• InChIKey: NXUGRUXCOKULNT-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 80.68 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	594.71
LogP ≤ 5	7.44
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-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide (CID 169135559) is N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)CCC(O)C4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1.

What is the InChIKey of N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?

The InChIKey is NXUGRUXCOKULNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN2O4S/c1-3-31(40)37-26-6-4-5-23(18-26)34-32(28-12-10-25(36)20-30(28)42-15-14-41-2)35-29(13-16-43-35)33(38-34)24-8-7-22-19-27(39)11-9-21(22)17-24/h3-8,10,12-13,16-18,20,27,39H,1,9,11,14-15,19H2,2H3,(H,37,40).

What are the key properties of N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?

N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide has a molecular weight of 594.71 g/mol, XLogP of 7.44, 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-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 169135559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).