(2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride

C23H29ClN2O4S — CID 70419350

IUPAC(2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
SMILESCOc1ccc([C@H]2Sc3ccccc3N(C(C(C)O)C3CCNC3)C(=O)[C@H]2O)cc1.Cl
InChIInChI=1S/C23H28N2O4S.ClH/c1-14(26)20(16-11-12-24-13-16)25-18-5-3-4-6-19(18)30-22(21(27)23(25)28)15-7-9-17(29-2)10-8-15;/h3-10,14,16,20-22,24,26-27H,11-13H2,1-2H3;1H/t14?,16?,20?,21-,22+;/m0./s1
InChIKeyXDDXAPALBUXSAJ-XSIDRVBCSA-N
MW465.02 g/mol
LogP3.02
Rot. Bonds5

About (2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride

(2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride (PubChem CID 70419350) has the molecular formula C23H29ClN2O4S and a molecular weight of 465.02 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
PubChem CID70419350
Molecular FormulaC23H29ClN2O4S
Molecular Weight465.02 g/mol
Exact Mass464.15
IUPAC Name(2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
SMILESCOc1ccc([C@H]2Sc3ccccc3N(C(C(C)O)C3CCNC3)C(=O)[C@H]2O)cc1.Cl
InChIInChI=1S/C23H28N2O4S.ClH/c1-14(26)20(16-11-12-24-13-16)25-18-5-3-4-6-19(18)30-22(21(27)23(25)28)15-7-9-17(29-2)10-8-15;/h3-10,14,16,20-22,24,26-27H,11-13H2,1-2H3;1H/t14?,16?,20?,21-,22+;/m0./s1
InChIKeyXDDXAPALBUXSAJ-XSIDRVBCSA-N
XLogP3.02
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 51057199
(2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 18637839
acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 67938667
(2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 139754382
N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide
CID 139754365
(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;hydrochloride
CID 18606604
2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide
CID 139738751
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 90335473
(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
(2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 57075685
(2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 67937207
2-(4-methoxyphenyl)-4-methyl-1,4-benzothiazin-3-one
CID 14244691

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The IUPAC name of (2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride (CID 70419350) is (2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride.
What is the SMILES notation for (2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The canonical SMILES for (2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride is COc1ccc([C@H]2Sc3ccccc3N(C(C(C)O)C3CCNC3)C(=O)[C@H]2O)cc1.Cl.
What is the InChIKey of (2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The InChIKey is XDDXAPALBUXSAJ-XSIDRVBCSA-N. The full InChI is InChI=1S/C23H28N2O4S.ClH/c1-14(26)20(16-11-12-24-13-16)25-18-5-3-4-6-19(18)30-22(21(27)23(25)28)15-7-9-17(29-2)10-8-15;/h3-10,14,16,20-22,24,26-27H,11-13H2,1-2H3;1H/t14?,16?,20?,21-,22+;/m0./s1.
What are the key properties of (2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
(2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride has a molecular weight of 465.02 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride is sourced from PubChem (CID 70419350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).