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

C30H32N2O6S — CID 14076736

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

[(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 14076736) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
• PubChem CID: 14076736
• Molecular Formula: C30H32N2O6S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.20
• IUPAC Name: [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
• SMILES: COc1ccc([C@H]2Sc3ccccc3N(CCN(C)CCc3ccc4c(c3)OCO4)C(=O)[C@H]2OC(C)=O)cc1
• InChI: InChI=1S/C30H32N2O6S/c1-20(33)38-28-29(22-9-11-23(35-3)12-10-22)39-27-7-5-4-6-24(27)32(30(28)34)17-16-31(2)15-14-21-8-13-25-26(18-21)37-19-36-25/h4-13,18,28-29H,14-17,19H2,1-3H3/t28-,29+/m0/s1
• InChIKey: QANUSMNARZSELJ-URLMMPGGSA-N
• XLogP: 4.71
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 14076736) is [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

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

The canonical SMILES for [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is COc1ccc([C@H]2Sc3ccccc3N(CCN(C)CCc3ccc4c(c3)OCO4)C(=O)[C@H]2OC(C)=O)cc1.

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

The InChIKey is QANUSMNARZSELJ-URLMMPGGSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-20(33)38-28-29(22-9-11-23(35-3)12-10-22)39-27-7-5-4-6-24(27)32(30(28)34)17-16-31(2)15-14-21-8-13-25-26(18-21)37-19-36-25/h4-13,18,28-29H,14-17,19H2,1-3H3/t28-,29+/m0/s1.

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

[(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 548.66 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 14076736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).