3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile

C23H19F2N3O2S2 — CID 90137905

IUPAC3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile
SMILESC[C@@]1(c2sc(-c3cccc(C#N)c3)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(F)c2)C(N)=N1
InChIInChI=1S/C23H19F2N3O2S2/c1-22(20-18(25)11-19(31-20)15-6-3-5-14(9-15)12-26)13-32(29,30)23(2,21(27)28-22)16-7-4-8-17(24)10-16/h3-11H,13H2,1-2H3,(H2,27,28)/t22-,23-/m0/s1
InChIKeyPWYWDLXTZZYHQW-GOTSBHOMSA-N
MW471.55 g/mol
LogP4.48
Rot. Bonds3

About 3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile

3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile (PubChem CID 90137905) has the molecular formula C23H19F2N3O2S2 and a molecular weight of 471.55 g/mol. Its IUPAC name is 3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile
PubChem CID90137905
Molecular FormulaC23H19F2N3O2S2
Molecular Weight471.55 g/mol
Exact Mass471.09
IUPAC Name3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile
SMILESC[C@@]1(c2sc(-c3cccc(C#N)c3)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(F)c2)C(N)=N1
InChIInChI=1S/C23H19F2N3O2S2/c1-22(20-18(25)11-19(31-20)15-6-3-5-14(9-15)12-26)13-32(29,30)23(2,21(27)28-22)16-7-4-8-17(24)10-16/h3-11H,13H2,1-2H3,(H2,27,28)/t22-,23-/m0/s1
InChIKeyPWYWDLXTZZYHQW-GOTSBHOMSA-N
XLogP4.48
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile (CID 90137905) is 3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile is C[C@@]1(c2sc(-c3cccc(C#N)c3)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(F)c2)C(N)=N1.
What is the InChIKey of 3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
The InChIKey is PWYWDLXTZZYHQW-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H19F2N3O2S2/c1-22(20-18(25)11-19(31-20)15-6-3-5-14(9-15)12-26)13-32(29,30)23(2,21(27)28-22)16-7-4-8-17(24)10-16/h3-11H,13H2,1-2H3,(H2,27,28)/t22-,23-/m0/s1.
What are the key properties of 3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile has a molecular weight of 471.55 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3S,6S)-5-amino-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile is sourced from PubChem (CID 90137905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).