[(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C21H24N2O5S — CID 10573946

IUPAC[(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCNCCN1C(=O)[C@@H](OC(C)=O)[C@@H](c2ccc(OC)cc2)Sc2cc(O)ccc21
InChIInChI=1S/C21H24N2O5S/c1-13(24)28-19-20(14-4-7-16(27-3)8-5-14)29-18-12-15(25)6-9-17(18)23(21(19)26)11-10-22-2/h4-9,12,19-20,22,25H,10-11H2,1-3H3/t19-,20+/m0/s1
InChIKeyNDFCUFLDCXEGFV-VQTJNVASSA-N
MW416.50 g/mol
LogP2.73
Rot. Bonds6

About [(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

[(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 10573946) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
PubChem CID10573946
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCNCCN1C(=O)[C@@H](OC(C)=O)[C@@H](c2ccc(OC)cc2)Sc2cc(O)ccc21
InChIInChI=1S/C21H24N2O5S/c1-13(24)28-19-20(14-4-7-16(27-3)8-5-14)29-18-12-15(25)6-9-17(18)23(21(19)26)11-10-22-2/h4-9,12,19-20,22,25H,10-11H2,1-3H3/t19-,20+/m0/s1
InChIKeyNDFCUFLDCXEGFV-VQTJNVASSA-N
XLogP2.73
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The IUPAC name of [(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 10573946) is [(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The canonical SMILES for [(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is CNCCN1C(=O)[C@@H](OC(C)=O)[C@@H](c2ccc(OC)cc2)Sc2cc(O)ccc21.
What is the InChIKey of [(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The InChIKey is NDFCUFLDCXEGFV-VQTJNVASSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-13(24)28-19-20(14-4-7-16(27-3)8-5-14)29-18-12-15(25)6-9-17(18)23(21(19)26)11-10-22-2/h4-9,12,19-20,22,25H,10-11H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of [(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
[(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 416.50 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-8-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 10573946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).