methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate

C22H20F2N4O2S — CID 135126030

IUPACmethyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C22H20F2N4O2S/c1-21(12-22(2,19(29)30-3)31-20(26)28-21)15-8-13(4-6-16(15)23)9-17(24)18-7-5-14(10-25)11-27-18/h4-9,11H,12H2,1-3H3,(H2,26,28)/b17-9-/t21-,22+/m0/s1
InChIKeyMAERFSXIYMAPNB-PWCMVGRQSA-N
MW442.49 g/mol
LogP4.16
Rot. Bonds4

About methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate

methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate (PubChem CID 135126030) has the molecular formula C22H20F2N4O2S and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate
PubChem CID135126030
Molecular FormulaC22H20F2N4O2S
Molecular Weight442.49 g/mol
Exact Mass442.13
IUPAC Namemethyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C22H20F2N4O2S/c1-21(12-22(2,19(29)30-3)31-20(26)28-21)15-8-13(4-6-16(15)23)9-17(24)18-7-5-14(10-25)11-27-18/h4-9,11H,12H2,1-3H3,(H2,26,28)/b17-9-/t21-,22+/m0/s1
InChIKeyMAERFSXIYMAPNB-PWCMVGRQSA-N
XLogP4.16
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate?
The IUPAC name of methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate (CID 135126030) is methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate.
What is the SMILES notation for methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate?
The canonical SMILES for methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate is COC(=O)[C@@]1(C)C[C@@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S1.
What is the InChIKey of methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate?
The InChIKey is MAERFSXIYMAPNB-PWCMVGRQSA-N. The full InChI is InChI=1S/C22H20F2N4O2S/c1-21(12-22(2,19(29)30-3)31-20(26)28-21)15-8-13(4-6-16(15)23)9-17(24)18-7-5-14(10-25)11-27-18/h4-9,11H,12H2,1-3H3,(H2,26,28)/b17-9-/t21-,22+/m0/s1.
What are the key properties of methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate?
methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate is sourced from PubChem (CID 135126030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).