[(2R,3R)-2-(4-methoxyphenyl)-5-[2-[2-(3-methoxyphenyl)ethyl-methylamino]ethyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate

C31H37N2O5S+ — CID 67936785

About [(2R,3R)-2-(4-methoxyphenyl)-5-[2-[2-(3-methoxyphenyl)ethyl-methylamino]ethyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate

[(2R,3R)-2-(4-methoxyphenyl)-5-[2-[2-(3-methoxyphenyl)ethyl-methylamino]ethyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate (PubChem CID 67936785) has the molecular formula C31H37N2O5S+ and a molecular weight of 549.71 g/mol. Its IUPAC name is [(2R,3R)-2-(4-methoxyphenyl)-5-[2-[2-(3-methoxyphenyl)ethyl-methylamino]ethyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R)-2-(4-methoxyphenyl)-5-[2-[2-(3-methoxyphenyl)ethyl-methylamino]ethyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate
• PubChem CID: 67936785
• Molecular Formula: C31H37N2O5S+
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.24
• IUPAC Name: [(2R,3R)-2-(4-methoxyphenyl)-5-[2-[2-(3-methoxyphenyl)ethyl-methylamino]ethyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate
• SMILES: COc1ccc([C@H]2Sc3ccccc3[N+](C)(CCN(C)CCc3cccc(OC)c3)C(=O)[C@H]2OC(C)=O)cc1
• InChI: InChI=1S/C31H37N2O5S/c1-22(34)38-29-30(24-13-15-25(36-4)16-14-24)39-28-12-7-6-11-27(28)33(3,31(29)35)20-19-32(2)18-17-23-9-8-10-26(21-23)37-5/h6-16,21,29-30H,17-20H2,1-5H3/q+1/t29-,30+,33?/m0/s1
• InChIKey: ZKYJBRZBCOMXTH-DPRQTADFSA-N
• XLogP: 5.12
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(4-methoxyphenyl)-5-[2-[2-(3-methoxyphenyl)ethyl-methylamino]ethyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate?

The IUPAC name of [(2R,3R)-2-(4-methoxyphenyl)-5-[2-[2-(3-methoxyphenyl)ethyl-methylamino]ethyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate (CID 67936785) is [(2R,3R)-2-(4-methoxyphenyl)-5-[2-[2-(3-methoxyphenyl)ethyl-methylamino]ethyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate.

What is the SMILES notation for [(2R,3R)-2-(4-methoxyphenyl)-5-[2-[2-(3-methoxyphenyl)ethyl-methylamino]ethyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate?

The canonical SMILES for [(2R,3R)-2-(4-methoxyphenyl)-5-[2-[2-(3-methoxyphenyl)ethyl-methylamino]ethyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate is COc1ccc([C@H]2Sc3ccccc3[N+](C)(CCN(C)CCc3cccc(OC)c3)C(=O)[C@H]2OC(C)=O)cc1.

What is the InChIKey of [(2R,3R)-2-(4-methoxyphenyl)-5-[2-[2-(3-methoxyphenyl)ethyl-methylamino]ethyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate?

The InChIKey is ZKYJBRZBCOMXTH-DPRQTADFSA-N. The full InChI is InChI=1S/C31H37N2O5S/c1-22(34)38-29-30(24-13-15-25(36-4)16-14-24)39-28-12-7-6-11-27(28)33(3,31(29)35)20-19-32(2)18-17-23-9-8-10-26(21-23)37-5/h6-16,21,29-30H,17-20H2,1-5H3/q+1/t29-,30+,33?/m0/s1.

What are the key properties of [(2R,3R)-2-(4-methoxyphenyl)-5-[2-[2-(3-methoxyphenyl)ethyl-methylamino]ethyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate?

[(2R,3R)-2-(4-methoxyphenyl)-5-[2-[2-(3-methoxyphenyl)ethyl-methylamino]ethyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate has a molecular weight of 549.71 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-2-(4-methoxyphenyl)-5-[2-[2-(3-methoxyphenyl)ethyl-methylamino]ethyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate is sourced from PubChem (CID 67936785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).