[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate

C27H30N2O5S — CID 18606997

IUPAC[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate
SMILESCCOC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc3ccccc3c2S[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H30N2O5S/c1-5-33-27(31)34-23-24(19-10-13-20(32-4)14-11-19)35-25-21-9-7-6-8-18(21)12-15-22(25)29(26(23)30)17-16-28(2)3/h6-15,23-24H,5,16-17H2,1-4H3/t23-,24+/m1/s1
InChIKeyJLLIWJRUELVYOX-RPWUZVMVSA-N
MW494.61 g/mol
LogP5.13
Rot. Bonds7

About [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate

[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate (PubChem CID 18606997) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate
PubChem CID18606997
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate
SMILESCCOC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc3ccccc3c2S[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H30N2O5S/c1-5-33-27(31)34-23-24(19-10-13-20(32-4)14-11-19)35-25-21-9-7-6-8-18(21)12-15-22(25)29(26(23)30)17-16-28(2)3/h6-15,23-24H,5,16-17H2,1-4H3/t23-,24+/m1/s1
InChIKeyJLLIWJRUELVYOX-RPWUZVMVSA-N
XLogP5.13
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate
CID 18607002
[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate
CID 14553070
[(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate
CID 54208628
[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate
CID 10413288
[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate
CID 18602240
4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate
CID 22844476
methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate
CID 46179577
methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate
CID 158338278
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 10717432
[(2R,3R)-5-[2-(dimethylamino)ethyl]-8-methoxy-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 10812462
[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 67474688
[(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate
CID 18641329

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate?
The IUPAC name of [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate (CID 18606997) is [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate.
What is the SMILES notation for [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate?
The canonical SMILES for [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate is CCOC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc3ccccc3c2S[C@H]1c1ccc(OC)cc1.
What is the InChIKey of [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate?
The InChIKey is JLLIWJRUELVYOX-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-5-33-27(31)34-23-24(19-10-13-20(32-4)14-11-19)35-25-21-9-7-6-8-18(21)12-15-22(25)29(26(23)30)17-16-28(2)3/h6-15,23-24H,5,16-17H2,1-4H3/t23-,24+/m1/s1.
What are the key properties of [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate?
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate has a molecular weight of 494.61 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] ethyl carbonate is sourced from PubChem (CID 18606997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).