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

C22H19FN4O2S2 — CID 90137900

IUPAC3-[5-[(3S,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-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)(c2ccccn2)C(N)=N1
InChIInChI=1S/C22H19FN4O2S2/c1-21(19-16(23)11-17(30-19)15-7-5-6-14(10-15)12-24)13-31(28,29)22(2,20(25)27-21)18-8-3-4-9-26-18/h3-11H,13H2,1-2H3,(H2,25,27)/t21-,22-/m0/s1
InChIKeyUPPNJLCAEDNXBS-VXKWHMMOSA-N
MW454.55 g/mol
LogP3.74
Rot. Bonds3

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

3-[5-[(3S,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile (PubChem CID 90137900) has the molecular formula C22H19FN4O2S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-[5-[(3S,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(3S,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile
PubChem CID90137900
Molecular FormulaC22H19FN4O2S2
Molecular Weight454.55 g/mol
Exact Mass454.09
IUPAC Name3-[5-[(3S,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-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)(c2ccccn2)C(N)=N1
InChIInChI=1S/C22H19FN4O2S2/c1-21(19-16(23)11-17(30-19)15-7-5-6-14(10-15)12-24)13-31(28,29)22(2,20(25)27-21)18-8-3-4-9-26-18/h3-11H,13H2,1-2H3,(H2,25,27)/t21-,22-/m0/s1
InChIKeyUPPNJLCAEDNXBS-VXKWHMMOSA-N
XLogP3.74
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3S,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(3S,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile (CID 90137900) is 3-[5-[(3S,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(3S,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(3S,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-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)(c2ccccn2)C(N)=N1.
What is the InChIKey of 3-[5-[(3S,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
The InChIKey is UPPNJLCAEDNXBS-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H19FN4O2S2/c1-21(19-16(23)11-17(30-19)15-7-5-6-14(10-15)12-24)13-31(28,29)22(2,20(25)27-21)18-8-3-4-9-26-18/h3-11H,13H2,1-2H3,(H2,25,27)/t21-,22-/m0/s1.
What are the key properties of 3-[5-[(3S,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
3-[5-[(3S,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile has a molecular weight of 454.55 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3S,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile is sourced from PubChem (CID 90137900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).