3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine

C18H19F4N3O3S2 — CID 123221183

IUPAC3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine
SMILESCOc1cncc(-c2cc(F)c(C3(C)CS(=O)(=O)C(C)(CC(F)(F)F)C(N)=N3)s2)c1
InChIInChI=1S/C18H19F4N3O3S2/c1-16(9-30(26,27)17(2,15(23)25-16)8-18(20,21)22)14-12(19)5-13(29-14)10-4-11(28-3)7-24-6-10/h4-7H,8-9H2,1-3H3,(H2,23,25)
InChIKeyUDOIOWAQRBOTGU-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.67
Rot. Bonds4

About 3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine

3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine (PubChem CID 123221183) has the molecular formula C18H19F4N3O3S2 and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine
PubChem CID123221183
Molecular FormulaC18H19F4N3O3S2
Molecular Weight465.49 g/mol
Exact Mass465.08
IUPAC Name3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine
SMILESCOc1cncc(-c2cc(F)c(C3(C)CS(=O)(=O)C(C)(CC(F)(F)F)C(N)=N3)s2)c1
InChIInChI=1S/C18H19F4N3O3S2/c1-16(9-30(26,27)17(2,15(23)25-16)8-18(20,21)22)14-12(19)5-13(29-14)10-4-11(28-3)7-24-6-10/h4-7H,8-9H2,1-3H3,(H2,23,25)
InChIKeyUDOIOWAQRBOTGU-UHFFFAOYSA-N
XLogP3.67
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-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 3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
The IUPAC name of 3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine (CID 123221183) is 3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-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 3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
The canonical SMILES for 3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine is COc1cncc(-c2cc(F)c(C3(C)CS(=O)(=O)C(C)(CC(F)(F)F)C(N)=N3)s2)c1.
What is the InChIKey of 3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
The InChIKey is UDOIOWAQRBOTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O3S2/c1-16(9-30(26,27)17(2,15(23)25-16)8-18(20,21)22)14-12(19)5-13(29-14)10-4-11(28-3)7-24-6-10/h4-7H,8-9H2,1-3H3,(H2,23,25).
What are the key properties of 3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine has a molecular weight of 465.49 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 123221183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).