[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate

C23H27FN2O5S — CID 14553070

IUPAC[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate
SMILESCCOC(=O)OC1C(=O)N(CCN(C)C)c2ccc(F)cc2SC1c1ccc(OC)cc1
InChIInChI=1S/C23H27FN2O5S/c1-5-30-23(28)31-20-21(15-6-9-17(29-4)10-7-15)32-19-14-16(24)8-11-18(19)26(22(20)27)13-12-25(2)3/h6-11,14,20-21H,5,12-13H2,1-4H3
InChIKeyLCNLJVWYYVXGMI-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.12
Rot. Bonds7

About [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate

[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate (PubChem CID 14553070) has the molecular formula C23H27FN2O5S and a molecular weight of 462.54 g/mol. Its IUPAC name is [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate
PubChem CID14553070
Molecular FormulaC23H27FN2O5S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate
SMILESCCOC(=O)OC1C(=O)N(CCN(C)C)c2ccc(F)cc2SC1c1ccc(OC)cc1
InChIInChI=1S/C23H27FN2O5S/c1-5-30-23(28)31-20-21(15-6-9-17(29-4)10-7-15)32-19-14-16(24)8-11-18(19)26(22(20)27)13-12-25(2)3/h6-11,14,20-21H,5,12-13H2,1-4H3
InChIKeyLCNLJVWYYVXGMI-UHFFFAOYSA-N
XLogP4.12
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate?
The IUPAC name of [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate (CID 14553070) is [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate.
What is the SMILES notation for [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate?
The canonical SMILES for [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate is CCOC(=O)OC1C(=O)N(CCN(C)C)c2ccc(F)cc2SC1c1ccc(OC)cc1.
What is the InChIKey of [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate?
The InChIKey is LCNLJVWYYVXGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O5S/c1-5-30-23(28)31-20-21(15-6-9-17(29-4)10-7-15)32-19-14-16(24)8-11-18(19)26(22(20)27)13-12-25(2)3/h6-11,14,20-21H,5,12-13H2,1-4H3.
What are the key properties of [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate?
[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate has a molecular weight of 462.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate is sourced from PubChem (CID 14553070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).