(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride

C29H37ClN2O6S — CID 67937155

About (2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride

(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride (PubChem CID 67937155) has the molecular formula C29H37ClN2O6S and a molecular weight of 577.14 g/mol. Its IUPAC name is (2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride.

Molecular Properties

• Compound Name: (2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride
• PubChem CID: 67937155
• Molecular Formula: C29H37ClN2O6S
• Molecular Weight: 577.14 g/mol
• Exact Mass: 576.21
• IUPAC Name: (2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride
• SMILES: COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)CCc3ccc(OC)c(OC)c3)C(=O)[C@H]2O)cc1.Cl.O
• InChI: InChI=1S/C29H34N2O5S.ClH.H2O/c1-30(16-15-20-9-14-24(35-3)25(19-20)36-4)17-18-31-23-7-5-6-8-26(23)37-28(27(32)29(31)33)21-10-12-22(34-2)13-11-21;;/h5-14,19,27-28,32H,15-18H2,1-4H3;1H;1H2/t27-,28-;;/m0../s1
• InChIKey: VKMLUSNSEAFBPB-QLBXQKMFSA-N
• XLogP: 4.02
• TPSA: 102.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.14
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride?

The IUPAC name of (2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride (CID 67937155) is (2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride.

What is the SMILES notation for (2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride?

The canonical SMILES for (2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride is COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)CCc3ccc(OC)c(OC)c3)C(=O)[C@H]2O)cc1.Cl.O.

What is the InChIKey of (2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride?

The InChIKey is VKMLUSNSEAFBPB-QLBXQKMFSA-N. The full InChI is InChI=1S/C29H34N2O5S.ClH.H2O/c1-30(16-15-20-9-14-24(35-3)25(19-20)36-4)17-18-31-23-7-5-6-8-26(23)37-28(27(32)29(31)33)21-10-12-22(34-2)13-11-21;;/h5-14,19,27-28,32H,15-18H2,1-4H3;1H;1H2/t27-,28-;;/m0../s1.

What are the key properties of (2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride?

(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride has a molecular weight of 577.14 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride is sourced from PubChem (CID 67937155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).