5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid

C15H20FN3O6S2 — CID 118406527

IUPAC5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc(C(=O)O)cc2F)CS1(=O)=O
InChIInChI=1S/C15H20FN3O6S2/c1-14(2,3)25-13(22)17-12-18-15(4,7-27(23,24)19(12)5)10-8(16)6-9(26-10)11(20)21/h6H,7H2,1-5H3,(H,20,21)(H,17,18,22)/t15-/m0/s1
InChIKeyDYKBECBNACBOES-HNNXBMFYSA-N
MW421.47 g/mol
LogP1.96
Rot. Bonds2

About 5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid

5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid (PubChem CID 118406527) has the molecular formula C15H20FN3O6S2 and a molecular weight of 421.47 g/mol. Its IUPAC name is 5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid
PubChem CID118406527
Molecular FormulaC15H20FN3O6S2
Molecular Weight421.47 g/mol
Exact Mass421.08
IUPAC Name5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc(C(=O)O)cc2F)CS1(=O)=O
InChIInChI=1S/C15H20FN3O6S2/c1-14(2,3)25-13(22)17-12-18-15(4,7-27(23,24)19(12)5)10-8(16)6-9(26-10)11(20)21/h6H,7H2,1-5H3,(H,20,21)(H,17,18,22)/t15-/m0/s1
InChIKeyDYKBECBNACBOES-HNNXBMFYSA-N
XLogP1.96
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid?
The IUPAC name of 5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid (CID 118406527) is 5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid is CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc(C(=O)O)cc2F)CS1(=O)=O.
What is the InChIKey of 5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid?
The InChIKey is DYKBECBNACBOES-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20FN3O6S2/c1-14(2,3)25-13(22)17-12-18-15(4,7-27(23,24)19(12)5)10-8(16)6-9(26-10)11(20)21/h6H,7H2,1-5H3,(H,20,21)(H,17,18,22)/t15-/m0/s1.
What are the key properties of 5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid?
5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid has a molecular weight of 421.47 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 118406527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).