3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride

C20H25ClN2O3S — CID 23318082

IUPAC3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
SMILESCNCCN1C(=O)C(O)C(c2ccc(OC)cc2)Sc2cc(C)ccc21.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-13-4-9-16-17(12-13)26-19(14-5-7-15(25-3)8-6-14)18(23)20(24)22(16)11-10-21-2;/h4-9,12,18-19,21,23H,10-11H2,1-3H3;1H
InChIKeyMWBSWPOGYUYLGQ-UHFFFAOYSA-N
MW408.95 g/mol
LogP3.19
Rot. Bonds5

About 3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride

3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride (PubChem CID 23318082) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is 3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride.

Molecular Properties

Compound Name3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
PubChem CID23318082
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
SMILESCNCCN1C(=O)C(O)C(c2ccc(OC)cc2)Sc2cc(C)ccc21.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-13-4-9-16-17(12-13)26-19(14-5-7-15(25-3)8-6-14)18(23)20(24)22(16)11-10-21-2;/h4-9,12,18-19,21,23H,10-11H2,1-3H3;1H
InChIKeyMWBSWPOGYUYLGQ-UHFFFAOYSA-N
XLogP3.19
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The IUPAC name of 3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride (CID 23318082) is 3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride.
What is the SMILES notation for 3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The canonical SMILES for 3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride is CNCCN1C(=O)C(O)C(c2ccc(OC)cc2)Sc2cc(C)ccc21.Cl.
What is the InChIKey of 3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The InChIKey is MWBSWPOGYUYLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S.ClH/c1-13-4-9-16-17(12-13)26-19(14-5-7-15(25-3)8-6-14)18(23)20(24)22(16)11-10-21-2;/h4-9,12,18-19,21,23H,10-11H2,1-3H3;1H.
What are the key properties of 3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride has a molecular weight of 408.95 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride is sourced from PubChem (CID 23318082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).