methyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate

C24H28N2O5S — CID 58303818

IUPACmethyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate
SMILESCOC(=O)c1cccc2c1S[C@@H](c1ccc(C)cc1)[C@@H](OC(C)=O)C(=O)N2CCN(C)C
InChIInChI=1S/C24H28N2O5S/c1-15-9-11-17(12-10-15)21-20(31-16(2)27)23(28)26(14-13-25(3)4)19-8-6-7-18(22(19)32-21)24(29)30-5/h6-12,20-21H,13-14H2,1-5H3/t20-,21+/m1/s1
InChIKeyPGRCLIGTXAFLQL-RTWAWAEBSA-N
MW456.56 g/mol
LogP3.45
Rot. Bonds6

About methyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate

methyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate (PubChem CID 58303818) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is methyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate
PubChem CID58303818
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Namemethyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate
SMILESCOC(=O)c1cccc2c1S[C@@H](c1ccc(C)cc1)[C@@H](OC(C)=O)C(=O)N2CCN(C)C
InChIInChI=1S/C24H28N2O5S/c1-15-9-11-17(12-10-15)21-20(31-16(2)27)23(28)26(14-13-25(3)4)19-8-6-7-18(22(19)32-21)24(29)30-5/h6-12,20-21H,13-14H2,1-5H3/t20-,21+/m1/s1
InChIKeyPGRCLIGTXAFLQL-RTWAWAEBSA-N
XLogP3.45
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate?
The IUPAC name of methyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate (CID 58303818) is methyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate is COC(=O)c1cccc2c1S[C@@H](c1ccc(C)cc1)[C@@H](OC(C)=O)C(=O)N2CCN(C)C.
What is the InChIKey of methyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate?
The InChIKey is PGRCLIGTXAFLQL-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-15-9-11-17(12-10-15)21-20(31-16(2)27)23(28)26(14-13-25(3)4)19-8-6-7-18(22(19)32-21)24(29)30-5/h6-12,20-21H,13-14H2,1-5H3/t20-,21+/m1/s1.
What are the key properties of methyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate?
methyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-9-carboxylate is sourced from PubChem (CID 58303818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).