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

C25H25NO5S — CID 125174656

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

2-[[(2R)-2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-3-methoxyphenol (PubChem CID 125174656) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[[(2R)-2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-3-methoxyphenol.

Molecular Properties

• Compound Name: 2-[[(2R)-2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-3-methoxyphenol
• PubChem CID: 125174656
• Molecular Formula: C25H25NO5S
• Molecular Weight: 451.54 g/mol
• Exact Mass: 451.15
• IUPAC Name: 2-[[(2R)-2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-3-methoxyphenol
• SMILES: COc1ccc2c(c1)S[C@@H](c1ccc3c(c1)OCO3)CCN2Cc1c(O)cccc1OC
• InChI: InChI=1S/C25H25NO5S/c1-28-17-7-8-19-25(13-17)32-24(16-6-9-22-23(12-16)31-15-30-22)10-11-26(19)14-18-20(27)4-3-5-21(18)29-2/h3-9,12-13,24,27H,10-11,14-15H2,1-2H3/t24-/m1/s1
• InChIKey: FIGQRPKQZMTHIB-XMMPIXPASA-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-[[(2R)-2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-3-methoxyphenol?

The IUPAC name of 2-[[(2R)-2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-3-methoxyphenol (CID 125174656) is 2-[[(2R)-2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-3-methoxyphenol.

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

The canonical SMILES for 2-[[(2R)-2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-3-methoxyphenol is COc1ccc2c(c1)S[C@@H](c1ccc3c(c1)OCO3)CCN2Cc1c(O)cccc1OC.

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

The InChIKey is FIGQRPKQZMTHIB-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25NO5S/c1-28-17-7-8-19-25(13-17)32-24(16-6-9-22-23(12-16)31-15-30-22)10-11-26(19)14-18-20(27)4-3-5-21(18)29-2/h3-9,12-13,24,27H,10-11,14-15H2,1-2H3/t24-/m1/s1.

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

2-[[(2R)-2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-3-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-[[(2R)-2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-3-methoxyphenol is sourced from PubChem (CID 125174656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).