4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol

C23H21NO3S — CID 135405250

About 4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol

4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (PubChem CID 135405250) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is 4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.

Molecular Properties

• Compound Name: 4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
• PubChem CID: 135405250
• Molecular Formula: C23H21NO3S
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.12
• IUPAC Name: 4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
• SMILES: COc1ccc(C2CC(c3ccc(O)cc3)=Nc3cccc(OC)c3S2)cc1
• InChI: InChI=1S/C23H21NO3S/c1-26-18-12-8-16(9-13-18)22-14-20(15-6-10-17(25)11-7-15)24-19-4-3-5-21(27-2)23(19)28-22/h3-13,22,25H,14H2,1-2H3
• InChIKey: OBWYDWSKPZHXQK-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 51.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?

The IUPAC name of 4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (CID 135405250) is 4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.

What is the SMILES notation for 4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?

The canonical SMILES for 4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is COc1ccc(C2CC(c3ccc(O)cc3)=Nc3cccc(OC)c3S2)cc1.

What is the InChIKey of 4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?

The InChIKey is OBWYDWSKPZHXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-26-18-12-8-16(9-13-18)22-14-20(15-6-10-17(25)11-7-15)24-19-4-3-5-21(27-2)23(19)28-22/h3-13,22,25H,14H2,1-2H3.

What are the key properties of 4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?

4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol has a molecular weight of 391.49 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is sourced from PubChem (CID 135405250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).