4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)butanamide

C26H27N3O2S2 — CID 55909325

About 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)butanamide

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)butanamide (PubChem CID 55909325) has the molecular formula C26H27N3O2S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)butanamide.

Molecular Properties

• Compound Name: 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)butanamide
• PubChem CID: 55909325
• Molecular Formula: C26H27N3O2S2
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.15
• IUPAC Name: 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)butanamide
• SMILES: O=C(CCC(=O)N1CCc2sccc2C1)NCCCN1c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C26H27N3O2S2/c30-25(10-11-26(31)28-16-12-22-19(18-28)13-17-32-22)27-14-5-15-29-20-6-1-3-8-23(20)33-24-9-4-2-7-21(24)29/h1-4,6-9,13,17H,5,10-12,14-16,18H2,(H,27,30)
• InChIKey: OWBIKQSDJTZBLM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)butanamide?

The IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)butanamide (CID 55909325) is 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)butanamide.

What is the SMILES notation for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)butanamide?

The canonical SMILES for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)butanamide is O=C(CCC(=O)N1CCc2sccc2C1)NCCCN1c2ccccc2Sc2ccccc21.

What is the InChIKey of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)butanamide?

The InChIKey is OWBIKQSDJTZBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S2/c30-25(10-11-26(31)28-16-12-22-19(18-28)13-17-32-22)27-14-5-15-29-20-6-1-3-8-23(20)33-24-9-4-2-7-21(24)29/h1-4,6-9,13,17H,5,10-12,14-16,18H2,(H,27,30).

What are the key properties of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)butanamide?

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)butanamide has a molecular weight of 477.66 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)butanamide is sourced from PubChem (CID 55909325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).