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

C19H16F5N3O2S2 — CID 90137898

IUPAC5-[5-[(3S)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]-2-fluorobenzonitrile
SMILESCC1(CC(F)(F)F)C(N)=N[C@](C)(c2sc(-c3ccc(F)c(C#N)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C19H16F5N3O2S2/c1-17(9-31(28,29)18(2,16(26)27-17)8-19(22,23)24)15-13(21)6-14(30-15)10-3-4-12(20)11(5-10)7-25/h3-6H,8-9H2,1-2H3,(H2,26,27)/t17-,18?/m0/s1
InChIKeyNYMQCQXBRWDRNJ-ZENAZSQFSA-N
MW477.48 g/mol
LogP4.28
Rot. Bonds3

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

5-[5-[(3S)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]-2-fluorobenzonitrile (PubChem CID 90137898) has the molecular formula C19H16F5N3O2S2 and a molecular weight of 477.48 g/mol. Its IUPAC name is 5-[5-[(3S)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(3S)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]-2-fluorobenzonitrile
PubChem CID90137898
Molecular FormulaC19H16F5N3O2S2
Molecular Weight477.48 g/mol
Exact Mass477.06
IUPAC Name5-[5-[(3S)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]-2-fluorobenzonitrile
SMILESCC1(CC(F)(F)F)C(N)=N[C@](C)(c2sc(-c3ccc(F)c(C#N)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C19H16F5N3O2S2/c1-17(9-31(28,29)18(2,16(26)27-17)8-19(22,23)24)15-13(21)6-14(30-15)10-3-4-12(20)11(5-10)7-25/h3-6H,8-9H2,1-2H3,(H2,26,27)/t17-,18?/m0/s1
InChIKeyNYMQCQXBRWDRNJ-ZENAZSQFSA-N
XLogP4.28
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3S)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(3S)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]-2-fluorobenzonitrile (CID 90137898) is 5-[5-[(3S)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(3S)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(3S)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]-2-fluorobenzonitrile is CC1(CC(F)(F)F)C(N)=N[C@](C)(c2sc(-c3ccc(F)c(C#N)c3)cc2F)CS1(=O)=O.
What is the InChIKey of 5-[5-[(3S)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]-2-fluorobenzonitrile?
The InChIKey is NYMQCQXBRWDRNJ-ZENAZSQFSA-N. The full InChI is InChI=1S/C19H16F5N3O2S2/c1-17(9-31(28,29)18(2,16(26)27-17)8-19(22,23)24)15-13(21)6-14(30-15)10-3-4-12(20)11(5-10)7-25/h3-6H,8-9H2,1-2H3,(H2,26,27)/t17-,18?/m0/s1.
What are the key properties of 5-[5-[(3S)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]-2-fluorobenzonitrile?
5-[5-[(3S)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]-2-fluorobenzonitrile has a molecular weight of 477.48 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3S)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 90137898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).