3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one

C21H16FNO3S — CID 135617247

IUPAC3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3S[C@H](c3ccc(F)cc3)C2)c(=O)o1
InChIInChI=1S/C21H16FNO3S/c1-12-10-17(24)20(21(25)26-12)16-11-19(13-6-8-14(22)9-7-13)27-18-5-3-2-4-15(18)23-16/h2-10,19,24H,11H2,1H3/t19-/m0/s1
InChIKeyGLGGDGYWFOUPEA-IBGZPJMESA-N
MW381.43 g/mol
LogP5.15
Rot. Bonds2

About 3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one

3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135617247) has the molecular formula C21H16FNO3S and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135617247
Molecular FormulaC21H16FNO3S
Molecular Weight381.43 g/mol
Exact Mass381.08
IUPAC Name3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3S[C@H](c3ccc(F)cc3)C2)c(=O)o1
InChIInChI=1S/C21H16FNO3S/c1-12-10-17(24)20(21(25)26-12)16-11-19(13-6-8-14(22)9-7-13)27-18-5-3-2-4-15(18)23-16/h2-10,19,24H,11H2,1H3/t19-/m0/s1
InChIKeyGLGGDGYWFOUPEA-IBGZPJMESA-N
XLogP5.15
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (CID 135617247) is 3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3ccc(F)cc3)C2)c(=O)o1.
What is the InChIKey of 3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is GLGGDGYWFOUPEA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H16FNO3S/c1-12-10-17(24)20(21(25)26-12)16-11-19(13-6-8-14(22)9-7-13)27-18-5-3-2-4-15(18)23-16/h2-10,19,24H,11H2,1H3/t19-/m0/s1.
What are the key properties of 3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 381.43 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135617247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).