5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid

C16H20ClN3O7S2 — CID 70855225

IUPAC5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@@]2(c3sc(C(=O)O)cc3Cl)COCC2S1(=O)=O
InChIInChI=1S/C16H20ClN3O7S2/c1-15(2,3)27-14(23)18-13-19-16(11-8(17)5-9(28-11)12(21)22)7-26-6-10(16)29(24,25)20(13)4/h5,10H,6-7H2,1-4H3,(H,21,22)(H,18,19,23)/t10?,16-/m0/s1
InChIKeyJKOHMYSZIKZKIF-CSPPYYTDSA-N
MW465.94 g/mol
LogP1.85
Rot. Bonds2

About 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid

5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid (PubChem CID 70855225) has the molecular formula C16H20ClN3O7S2 and a molecular weight of 465.94 g/mol. Its IUPAC name is 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
PubChem CID70855225
Molecular FormulaC16H20ClN3O7S2
Molecular Weight465.94 g/mol
Exact Mass465.04
IUPAC Name5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@@]2(c3sc(C(=O)O)cc3Cl)COCC2S1(=O)=O
InChIInChI=1S/C16H20ClN3O7S2/c1-15(2,3)27-14(23)18-13-19-16(11-8(17)5-9(28-11)12(21)22)7-26-6-10(16)29(24,25)20(13)4/h5,10H,6-7H2,1-4H3,(H,21,22)(H,18,19,23)/t10?,16-/m0/s1
InChIKeyJKOHMYSZIKZKIF-CSPPYYTDSA-N
XLogP1.85
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
The IUPAC name of 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid (CID 70855225) is 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid is CN1C(NC(=O)OC(C)(C)C)=N[C@@]2(c3sc(C(=O)O)cc3Cl)COCC2S1(=O)=O.
What is the InChIKey of 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
The InChIKey is JKOHMYSZIKZKIF-CSPPYYTDSA-N. The full InChI is InChI=1S/C16H20ClN3O7S2/c1-15(2,3)27-14(23)18-13-19-16(11-8(17)5-9(28-11)12(21)22)7-26-6-10(16)29(24,25)20(13)4/h5,10H,6-7H2,1-4H3,(H,21,22)(H,18,19,23)/t10?,16-/m0/s1.
What are the key properties of 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid has a molecular weight of 465.94 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 70855225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).