2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol

C25H25NO5S — CID 45168640

About 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol

2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol (PubChem CID 45168640) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol.

Molecular Properties

• Compound Name: 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol
• PubChem CID: 45168640
• Molecular Formula: C25H25NO5S
• Molecular Weight: 451.54 g/mol
• Exact Mass: 451.15
• IUPAC Name: 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol
• SMILES: COc1ccc(O)c(CN2CCC(c3ccc4c(c3)OCO4)Sc3cc(OC)ccc32)c1
• InChI: InChI=1S/C25H25NO5S/c1-28-18-5-7-21(27)17(11-18)14-26-10-9-24(16-3-8-22-23(12-16)31-15-30-22)32-25-13-19(29-2)4-6-20(25)26/h3-8,11-13,24,27H,9-10,14-15H2,1-2H3
• InChIKey: BWJXEJMVRBTCCG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 60.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.54
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol?

The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol (CID 45168640) is 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol.

What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol?

The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol is COc1ccc(O)c(CN2CCC(c3ccc4c(c3)OCO4)Sc3cc(OC)ccc32)c1.

What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol?

The InChIKey is BWJXEJMVRBTCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-28-18-5-7-21(27)17(11-18)14-26-10-9-24(16-3-8-22-23(12-16)31-15-30-22)32-25-13-19(29-2)4-6-20(25)26/h3-8,11-13,24,27H,9-10,14-15H2,1-2H3.

What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol?

2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol has a molecular weight of 451.54 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol is sourced from PubChem (CID 45168640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).