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

C24H23NO4S — CID 45202865

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

2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol (PubChem CID 45202865) has the molecular formula C24H23NO4S and a molecular weight of 421.52 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]phenol.

Molecular Properties

• Compound Name: 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
• PubChem CID: 45202865
• Molecular Formula: C24H23NO4S
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.13
• IUPAC Name: 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
• SMILES: COc1ccc2c(c1)SC(c1ccc3c(c1)OCO3)CCN2Cc1ccccc1O
• InChI: InChI=1S/C24H23NO4S/c1-27-18-7-8-19-24(13-18)30-23(16-6-9-21-22(12-16)29-15-28-21)10-11-25(19)14-17-4-2-3-5-20(17)26/h2-9,12-13,23,26H,10-11,14-15H2,1H3
• InChIKey: WXCDLIBATKIVLO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]phenol?

The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol (CID 45202865) is 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol.

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]phenol?

The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol is COc1ccc2c(c1)SC(c1ccc3c(c1)OCO3)CCN2Cc1ccccc1O.

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

The InChIKey is WXCDLIBATKIVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-27-18-7-8-19-24(13-18)30-23(16-6-9-21-22(12-16)29-15-28-21)10-11-25(19)14-17-4-2-3-5-20(17)26/h2-9,12-13,23,26H,10-11,14-15H2,1H3.

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]phenol?

2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol has a molecular weight of 421.52 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]phenol is sourced from PubChem (CID 45202865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).