[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate

C24H23FN2O3S2 — CID 70491254

IUPAC[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate
SMILESCN(C)CCN1C(=O)[C@H](OC(=O)c2cccs2)[C@@H](c2ccc(F)cc2)Sc2ccccc21
InChIInChI=1S/C24H23FN2O3S2/c1-26(2)13-14-27-18-6-3-4-7-19(18)32-22(16-9-11-17(25)12-10-16)21(23(27)28)30-24(29)20-8-5-15-31-20/h3-12,15,21-22H,13-14H2,1-2H3/t21-,22-/m1/s1
InChIKeySZHWTIDETFYVPP-FGZHOGPDSA-N
MW470.59 g/mol
LogP4.85
Rot. Bonds6

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

[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate (PubChem CID 70491254) has the molecular formula C24H23FN2O3S2 and a molecular weight of 470.59 g/mol. Its IUPAC name is [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate
PubChem CID70491254
Molecular FormulaC24H23FN2O3S2
Molecular Weight470.59 g/mol
Exact Mass470.11
IUPAC Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate
SMILESCN(C)CCN1C(=O)[C@H](OC(=O)c2cccs2)[C@@H](c2ccc(F)cc2)Sc2ccccc21
InChIInChI=1S/C24H23FN2O3S2/c1-26(2)13-14-27-18-6-3-4-7-19(18)32-22(16-9-11-17(25)12-10-16)21(23(27)28)30-24(29)20-8-5-15-31-20/h3-12,15,21-22H,13-14H2,1-2H3/t21-,22-/m1/s1
InChIKeySZHWTIDETFYVPP-FGZHOGPDSA-N
XLogP4.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 70876311
[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate
CID 10413288
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
[(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate
CID 54009408
[(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
[(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(trideuteriomethyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride
CID 45039052
[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate
CID 14553070
[5-[2-[bis(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 154812415
[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 57081785
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate
CID 70380956
[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate
CID 13421502
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 90335473

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate?
The IUPAC name of [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate (CID 70491254) is [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate is CN(C)CCN1C(=O)[C@H](OC(=O)c2cccs2)[C@@H](c2ccc(F)cc2)Sc2ccccc21.
What is the InChIKey of [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate?
The InChIKey is SZHWTIDETFYVPP-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H23FN2O3S2/c1-26(2)13-14-27-18-6-3-4-7-19(18)32-22(16-9-11-17(25)12-10-16)21(23(27)28)30-24(29)20-8-5-15-31-20/h3-12,15,21-22H,13-14H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate?
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate has a molecular weight of 470.59 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate is sourced from PubChem (CID 70491254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).