N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenoxybenzamide

C34H27N3O2S2 — CID 5072992

About N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenoxybenzamide

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenoxybenzamide (PubChem CID 5072992) has the molecular formula C34H27N3O2S2 and a molecular weight of 573.74 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenoxybenzamide
• PubChem CID: 5072992
• Molecular Formula: C34H27N3O2S2
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.15
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenoxybenzamide
• SMILES: O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2)c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C34H27N3O2S2/c38-32(25-15-7-9-17-28(25)39-24-13-5-2-6-14-24)36-34-31(33-35-27-16-8-10-18-29(27)40-33)26-19-20-37(22-30(26)41-34)21-23-11-3-1-4-12-23/h1-18H,19-22H2,(H,36,38)
• InChIKey: WFVDXCHHOYICIL-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenoxybenzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenoxybenzamide (CID 5072992) is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenoxybenzamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenoxybenzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenoxybenzamide is O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2)c1ccccc1Oc1ccccc1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenoxybenzamide?

The InChIKey is WFVDXCHHOYICIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O2S2/c38-32(25-15-7-9-17-28(25)39-24-13-5-2-6-14-24)36-34-31(33-35-27-16-8-10-18-29(27)40-33)26-19-20-37(22-30(26)41-34)21-23-11-3-1-4-12-23/h1-18H,19-22H2,(H,36,38).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenoxybenzamide?

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenoxybenzamide has a molecular weight of 573.74 g/mol, XLogP of 8.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenoxybenzamide is sourced from PubChem (CID 5072992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).