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

C24H25NO3S — CID 45242971

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

4-methoxy-2-[[2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol (PubChem CID 45242971) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-methoxy-2-[[2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol.

Molecular Properties

• Compound Name: 4-methoxy-2-[[2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
• PubChem CID: 45242971
• Molecular Formula: C24H25NO3S
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.16
• IUPAC Name: 4-methoxy-2-[[2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
• SMILES: COc1cccc(C2CCN(Cc3cc(OC)ccc3O)c3ccccc3S2)c1
• InChI: InChI=1S/C24H25NO3S/c1-27-19-7-5-6-17(14-19)23-12-13-25(21-8-3-4-9-24(21)29-23)16-18-15-20(28-2)10-11-22(18)26/h3-11,14-15,23,26H,12-13,16H2,1-2H3
• InChIKey: ULTWHRAESIJJIP-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methoxy-2-[[2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol (CID 45242971) is 4-methoxy-2-[[2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol.

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

The canonical SMILES for 4-methoxy-2-[[2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol is COc1cccc(C2CCN(Cc3cc(OC)ccc3O)c3ccccc3S2)c1.

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

The InChIKey is ULTWHRAESIJJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-27-19-7-5-6-17(14-19)23-12-13-25(21-8-3-4-9-24(21)29-23)16-18-15-20(28-2)10-11-22(18)26/h3-11,14-15,23,26H,12-13,16H2,1-2H3.

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

4-methoxy-2-[[2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol has a molecular weight of 407.54 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-2-[[2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol is sourced from PubChem (CID 45242971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).