[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C88H106N8O11S4 — CID 158264924

IUPAC[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(CCN(C)C(C)C)c2ccccc2S[C@@H]1c1ccc(C)cc1.CC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(C)cc2S[C@@H]1c1ccc(C)cc1.CNCCN1C(=O)[C@H](O)[C@H](c2ccc(C)cc2)Sc2ccccc21.CNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(C)cc2)Sc2cc(C)ccc21
InChIInChI=1S/C24H30N2O3S.C23H28N2O3S.C22H26N2O3S.C19H22N2O2S/c1-16(2)25(5)14-15-26-20-8-6-7-9-21(20)30-23(19-12-10-17(3)11-13-19)22(24(26)28)29-18(4)27;1-15-6-9-18(10-7-15)22-21(28-17(3)26)23(27)25(13-12-24(4)5)19-11-8-16(2)14-20(19)29-22;1-14-5-8-17(9-6-14)21-20(27-16(3)25)22(26)24(12-11-23-4)18-10-7-15(2)13-19(18)28-21;1-13-7-9-14(10-8-13)18-17(22)19(23)21(12-11-20-2)15-5-3-4-6-16(15)24-18/h6-13,16,22-23H,14-15H2,1-5H3;6-11,14,21-22H,12-13H2,1-5H3;5-10,13,20-21,23H,11-12H2,1-4H3;3-10,17-18,20,22H,11-12H2,1-2H3/t22-,23-;21-,22-;20-,21+;17-,18+/m1111/s1
InChIKeyGIHYWNGRRGZLFI-GOXBEEITSA-N
MW1580.13 g/mol
LogP14.81
Rot. Bonds20

About [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 158264924) has the molecular formula C88H106N8O11S4 and a molecular weight of 1580.13 g/mol. Its IUPAC name is [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
PubChem CID158264924
Molecular FormulaC88H106N8O11S4
Molecular Weight1580.13 g/mol
Exact Mass1578.69
IUPAC Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(CCN(C)C(C)C)c2ccccc2S[C@@H]1c1ccc(C)cc1.CC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(C)cc2S[C@@H]1c1ccc(C)cc1.CNCCN1C(=O)[C@H](O)[C@H](c2ccc(C)cc2)Sc2ccccc21.CNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(C)cc2)Sc2cc(C)ccc21
InChIInChI=1S/C24H30N2O3S.C23H28N2O3S.C22H26N2O3S.C19H22N2O2S/c1-16(2)25(5)14-15-26-20-8-6-7-9-21(20)30-23(19-12-10-17(3)11-13-19)22(24(26)28)29-18(4)27;1-15-6-9-18(10-7-15)22-21(28-17(3)26)23(27)25(13-12-24(4)5)19-11-8-16(2)14-20(19)29-22;1-14-5-8-17(9-6-14)21-20(27-16(3)25)22(26)24(12-11-23-4)18-10-7-15(2)13-19(18)28-21;1-13-7-9-14(10-8-13)18-17(22)19(23)21(12-11-20-2)15-5-3-4-6-16(15)24-18/h6-13,16,22-23H,14-15H2,1-5H3;6-11,14,21-22H,12-13H2,1-5H3;5-10,13,20-21,23H,11-12H2,1-4H3;3-10,17-18,20,22H,11-12H2,1-2H3/t22-,23-;21-,22-;20-,21+;17-,18+/m1111/s1
InChIKeyGIHYWNGRRGZLFI-GOXBEEITSA-N
XLogP14.81
TPSA210.91 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001580.13
LogP ≤ 514.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The IUPAC name of [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 158264924) is [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is CC(=O)O[C@H]1C(=O)N(CCN(C)C(C)C)c2ccccc2S[C@@H]1c1ccc(C)cc1.CC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(C)cc2S[C@@H]1c1ccc(C)cc1.CNCCN1C(=O)[C@H](O)[C@H](c2ccc(C)cc2)Sc2ccccc21.CNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(C)cc2)Sc2cc(C)ccc21.
What is the InChIKey of [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The InChIKey is GIHYWNGRRGZLFI-GOXBEEITSA-N. The full InChI is InChI=1S/C24H30N2O3S.C23H28N2O3S.C22H26N2O3S.C19H22N2O2S/c1-16(2)25(5)14-15-26-20-8-6-7-9-21(20)30-23(19-12-10-17(3)11-13-19)22(24(26)28)29-18(4)27;1-15-6-9-18(10-7-15)22-21(28-17(3)26)23(27)25(13-12-24(4)5)19-11-8-16(2)14-20(19)29-22;1-14-5-8-17(9-6-14)21-20(27-16(3)25)22(26)24(12-11-23-4)18-10-7-15(2)13-19(18)28-21;1-13-7-9-14(10-8-13)18-17(22)19(23)21(12-11-20-2)15-5-3-4-6-16(15)24-18/h6-13,16,22-23H,14-15H2,1-5H3;6-11,14,21-22H,12-13H2,1-5H3;5-10,13,20-21,23H,11-12H2,1-4H3;3-10,17-18,20,22H,11-12H2,1-2H3/t22-,23-;21-,22-;20-,21+;17-,18+/m1111/s1.
What are the key properties of [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 1580.13 g/mol, XLogP of 14.81, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 158264924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).