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

C18H21F4N3O3S2 — CID 89095153

IUPAC(3S)-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine
SMILESCOc1cncc(C2=CC(F)C([C@]3(C)CS(=O)(=O)C(C)(CC(F)(F)F)C(N)=N3)S2)c1
InChIInChI=1S/C18H21F4N3O3S2/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/h4-7,12,14H,8-9H2,1-3H3,(H2,23,25)/t12?,14?,16-,17?/m0/s1
InChIKeyZHHGHGSCDUVPAQ-IVJDQLEISA-N
MW467.51 g/mol
LogP3.14
Rot. Bonds4

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

(3S)-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine (PubChem CID 89095153) has the molecular formula C18H21F4N3O3S2 and a molecular weight of 467.51 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine
PubChem CID89095153
Molecular FormulaC18H21F4N3O3S2
Molecular Weight467.51 g/mol
Exact Mass467.10
IUPAC Name(3S)-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine
SMILESCOc1cncc(C2=CC(F)C([C@]3(C)CS(=O)(=O)C(C)(CC(F)(F)F)C(N)=N3)S2)c1
InChIInChI=1S/C18H21F4N3O3S2/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/h4-7,12,14H,8-9H2,1-3H3,(H2,23,25)/t12?,14?,16-,17?/m0/s1
InChIKeyZHHGHGSCDUVPAQ-IVJDQLEISA-N
XLogP3.14
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)-2,3-dihydrothiophen-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)-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine (CID 89095153) is (3S)-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)-2,3-dihydrothiophen-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)-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine is COc1cncc(C2=CC(F)C([C@]3(C)CS(=O)(=O)C(C)(CC(F)(F)F)C(N)=N3)S2)c1.
What is the InChIKey of (3S)-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
The InChIKey is ZHHGHGSCDUVPAQ-IVJDQLEISA-N. The full InChI is InChI=1S/C18H21F4N3O3S2/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/h4-7,12,14H,8-9H2,1-3H3,(H2,23,25)/t12?,14?,16-,17?/m0/s1.
What are the key properties of (3S)-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
(3S)-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine has a molecular weight of 467.51 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-fluoro-5-(5-methoxy-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).