(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine

C12H13BrF4N2O2S2 — CID 89095145

IUPAC(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine
SMILESC[C@]1(CC(F)(F)F)C(N)=N[C@](C)(c2sc(Br)cc2F)CS1(=O)=O
InChIInChI=1S/C12H13BrF4N2O2S2/c1-10(8-6(14)3-7(13)22-8)5-23(20,21)11(2,9(18)19-10)4-12(15,16)17/h3H,4-5H2,1-2H3,(H2,18,19)/t10-,11-/m0/s1
InChIKeyYAKLFPOGXMYXCU-QWRGUYRKSA-N
MW437.28 g/mol
LogP3.36
Rot. Bonds2

About (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine

(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine (PubChem CID 89095145) has the molecular formula C12H13BrF4N2O2S2 and a molecular weight of 437.28 g/mol. Its IUPAC name is (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine
PubChem CID89095145
Molecular FormulaC12H13BrF4N2O2S2
Molecular Weight437.28 g/mol
Exact Mass435.95
IUPAC Name(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine
SMILESC[C@]1(CC(F)(F)F)C(N)=N[C@](C)(c2sc(Br)cc2F)CS1(=O)=O
InChIInChI=1S/C12H13BrF4N2O2S2/c1-10(8-6(14)3-7(13)22-8)5-23(20,21)11(2,9(18)19-10)4-12(15,16)17/h3H,4-5H2,1-2H3,(H2,18,19)/t10-,11-/m0/s1
InChIKeyYAKLFPOGXMYXCU-QWRGUYRKSA-N
XLogP3.36
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine (CID 89095145) is (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine is C[C@]1(CC(F)(F)F)C(N)=N[C@](C)(c2sc(Br)cc2F)CS1(=O)=O.
What is the InChIKey of (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
The InChIKey is YAKLFPOGXMYXCU-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H13BrF4N2O2S2/c1-10(8-6(14)3-7(13)22-8)5-23(20,21)11(2,9(18)19-10)4-12(15,16)17/h3H,4-5H2,1-2H3,(H2,18,19)/t10-,11-/m0/s1.
What are the key properties of (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine has a molecular weight of 437.28 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).