(2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid

C26H28Cl2N2O7S — CID 18602484

About (2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid

(2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid (PubChem CID 18602484) has the molecular formula C26H28Cl2N2O7S and a molecular weight of 583.49 g/mol. Its IUPAC name is (2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid.

Molecular Properties

• Compound Name: (2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid
• PubChem CID: 18602484
• Molecular Formula: C26H28Cl2N2O7S
• Molecular Weight: 583.49 g/mol
• Exact Mass: 582.10
• IUPAC Name: (2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid
• SMILES: COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)Cc3ccccc3)C(=O)[C@H]2O)cc1.[O-][Cl+3]([O-])([O-])O
• InChI: InChI=1S/C26H27ClN2O3S.ClHO4/c1-28(17-18-6-4-3-5-7-18)14-15-29-22-13-10-20(27)16-23(22)33-25(24(30)26(29)31)19-8-11-21(32-2)12-9-19;2-1(3,4)5/h3-13,16,24-25,30H,14-15,17H2,1-2H3;(H,2,3,4,5)/t24-,25+;/m0./s1
• InChIKey: LJKWVXVKGJTSNL-CLSOAGJSSA-N
• XLogP: 0.90
• TPSA: 142.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.49
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid?

The IUPAC name of (2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid (CID 18602484) is (2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid.

What is the SMILES notation for (2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid?

The canonical SMILES for (2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid is COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)Cc3ccccc3)C(=O)[C@H]2O)cc1.[O-][Cl+3]([O-])([O-])O.

What is the InChIKey of (2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid?

The InChIKey is LJKWVXVKGJTSNL-CLSOAGJSSA-N. The full InChI is InChI=1S/C26H27ClN2O3S.ClHO4/c1-28(17-18-6-4-3-5-7-18)14-15-29-22-13-10-20(27)16-23(22)33-25(24(30)26(29)31)19-8-11-21(32-2)12-9-19;2-1(3,4)5/h3-13,16,24-25,30H,14-15,17H2,1-2H3;(H,2,3,4,5)/t24-,25+;/m0./s1.

What are the key properties of (2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid?

(2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid has a molecular weight of 583.49 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid is sourced from PubChem (CID 18602484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).