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

C19H17F4N3O2S2 — CID 90137895

IUPAC3-[5-[(3S,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-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)(CC(F)(F)F)C(N)=N1
InChIInChI=1S/C19H17F4N3O2S2/c1-17(10-30(27,28)18(2,16(25)26-17)9-19(21,22)23)15-13(20)7-14(29-15)12-5-3-4-11(6-12)8-24/h3-7H,9-10H2,1-2H3,(H2,25,26)/t17-,18+/m0/s1
InChIKeyXQOLXJKJFXAENW-ZWKOTPCHSA-N
MW459.49 g/mol
LogP4.14
Rot. Bonds3

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

3-[5-[(3S,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile (PubChem CID 90137895) has the molecular formula C19H17F4N3O2S2 and a molecular weight of 459.49 g/mol. Its IUPAC name is 3-[5-[(3S,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(3S,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile
PubChem CID90137895
Molecular FormulaC19H17F4N3O2S2
Molecular Weight459.49 g/mol
Exact Mass459.07
IUPAC Name3-[5-[(3S,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-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)(CC(F)(F)F)C(N)=N1
InChIInChI=1S/C19H17F4N3O2S2/c1-17(10-30(27,28)18(2,16(25)26-17)9-19(21,22)23)15-13(20)7-14(29-15)12-5-3-4-11(6-12)8-24/h3-7H,9-10H2,1-2H3,(H2,25,26)/t17-,18+/m0/s1
InChIKeyXQOLXJKJFXAENW-ZWKOTPCHSA-N
XLogP4.14
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-[(3S,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-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,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(3S,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile (CID 90137895) is 3-[5-[(3S,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(3S,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(3S,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-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)(CC(F)(F)F)C(N)=N1.
What is the InChIKey of 3-[5-[(3S,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
The InChIKey is XQOLXJKJFXAENW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H17F4N3O2S2/c1-17(10-30(27,28)18(2,16(25)26-17)9-19(21,22)23)15-13(20)7-14(29-15)12-5-3-4-11(6-12)8-24/h3-7H,9-10H2,1-2H3,(H2,25,26)/t17-,18+/m0/s1.
What are the key properties of 3-[5-[(3S,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
3-[5-[(3S,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile has a molecular weight of 459.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3S,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile is sourced from PubChem (CID 90137895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).