[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C23H28N2O4S — CID 10717432

IUPAC[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Sc3ccc(C)cc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C23H28N2O4S/c1-15-6-11-20-19(14-15)25(13-12-24(3)4)23(27)21(29-16(2)26)22(30-20)17-7-9-18(28-5)10-8-17/h6-11,14,21-22H,12-13H2,1-5H3/t21-,22+/m1/s1
InChIKeyLWRXZTYLIYSLOO-YADHBBJMSA-N
MW428.55 g/mol
LogP3.68
Rot. Bonds6

About [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 10717432) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
PubChem CID10717432
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Sc3ccc(C)cc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C23H28N2O4S/c1-15-6-11-20-19(14-15)25(13-12-24(3)4)23(27)21(29-16(2)26)22(30-20)17-7-9-18(28-5)10-8-17/h6-11,14,21-22H,12-13H2,1-5H3/t21-,22+/m1/s1
InChIKeyLWRXZTYLIYSLOO-YADHBBJMSA-N
XLogP3.68
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The IUPAC name of [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 10717432) is [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is COc1ccc([C@@H]2Sc3ccc(C)cc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The InChIKey is LWRXZTYLIYSLOO-YADHBBJMSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-15-6-11-20-19(14-15)25(13-12-24(3)4)23(27)21(29-16(2)26)22(30-20)17-7-9-18(28-5)10-8-17/h6-11,14,21-22H,12-13H2,1-5H3/t21-,22+/m1/s1.
What are the key properties of [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 428.55 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 10717432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).