[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C21H22F2N2O3S — CID 70876311

IUPAC[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(F)cc2S[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22F2N2O3S/c1-13(26)28-19-20(14-4-6-15(22)7-5-14)29-18-12-16(23)8-9-17(18)25(21(19)27)11-10-24(2)3/h4-9,12,19-20H,10-11H2,1-3H3/t19-,20-/m1/s1
InChIKeySHQVITAJXOLGRE-WOJBJXKFSA-N
MW420.48 g/mol
LogP3.64
Rot. Bonds5

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

[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 70876311) has the molecular formula C21H22F2N2O3S and a molecular weight of 420.48 g/mol. Its IUPAC name is [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
PubChem CID70876311
Molecular FormulaC21H22F2N2O3S
Molecular Weight420.48 g/mol
Exact Mass420.13
IUPAC Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(F)cc2S[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22F2N2O3S/c1-13(26)28-19-20(14-4-6-15(22)7-5-14)29-18-12-16(23)8-9-17(18)25(21(19)27)11-10-24(2)3/h4-9,12,19-20H,10-11H2,1-3H3/t19-,20-/m1/s1
InChIKeySHQVITAJXOLGRE-WOJBJXKFSA-N
XLogP3.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The IUPAC name of [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 70876311) is [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is CC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(F)cc2S[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The InChIKey is SHQVITAJXOLGRE-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H22F2N2O3S/c1-13(26)28-19-20(14-4-6-15(22)7-5-14)29-18-12-16(23)8-9-17(18)25(21(19)27)11-10-24(2)3/h4-9,12,19-20H,10-11H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 420.48 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 70876311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).