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

C12H16BrFN2O2S2 — CID 122705743

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC[C@@]1(C)C(N)=N[C@](C)(c2sc(Br)cc2F)CS1(=O)=O
InChIInChI=1S/C12H16BrFN2O2S2/c1-4-12(3)10(15)16-11(2,6-20(12,17)18)9-7(14)5-8(13)19-9/h5H,4,6H2,1-3H3,(H2,15,16)/t11-,12-/m0/s1
InChIKeyGNEWCYBQCNDKPQ-RYUDHWBXSA-N
MW383.31 g/mol
LogP2.82
Rot. Bonds2

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

(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 122705743) has the molecular formula C12H16BrFN2O2S2 and a molecular weight of 383.31 g/mol. Its IUPAC name is (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID122705743
Molecular FormulaC12H16BrFN2O2S2
Molecular Weight383.31 g/mol
Exact Mass381.98
IUPAC Name(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC[C@@]1(C)C(N)=N[C@](C)(c2sc(Br)cc2F)CS1(=O)=O
InChIInChI=1S/C12H16BrFN2O2S2/c1-4-12(3)10(15)16-11(2,6-20(12,17)18)9-7(14)5-8(13)19-9/h5H,4,6H2,1-3H3,(H2,15,16)/t11-,12-/m0/s1
InChIKeyGNEWCYBQCNDKPQ-RYUDHWBXSA-N
XLogP2.82
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 122705743) is (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC[C@@]1(C)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)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is GNEWCYBQCNDKPQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S2/c1-4-12(3)10(15)16-11(2,6-20(12,17)18)9-7(14)5-8(13)19-9/h5H,4,6H2,1-3H3,(H2,15,16)/t11-,12-/m0/s1.
What are the key properties of (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 383.31 g/mol, XLogP of 2.82, 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)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 122705743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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