5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid

C12H14ClN3O5S2 — CID 130394936

IUPAC5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
SMILESCN1C(N)=N[C@@]2(c3sc(C(=O)O)cc3Cl)CCOCC2S1(=O)=O
InChIInChI=1S/C12H14ClN3O5S2/c1-16-11(14)15-12(2-3-21-5-8(12)23(16,19)20)9-6(13)4-7(22-9)10(17)18/h4,8H,2-3,5H2,1H3,(H2,14,15)(H,17,18)/t8?,12-/m0/s1
InChIKeyZPVWWEOTPLIUJK-MYIOLCAUSA-N
MW379.85 g/mol
LogP0.67
Rot. Bonds2

About 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid

5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid (PubChem CID 130394936) has the molecular formula C12H14ClN3O5S2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
PubChem CID130394936
Molecular FormulaC12H14ClN3O5S2
Molecular Weight379.85 g/mol
Exact Mass379.01
IUPAC Name5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
SMILESCN1C(N)=N[C@@]2(c3sc(C(=O)O)cc3Cl)CCOCC2S1(=O)=O
InChIInChI=1S/C12H14ClN3O5S2/c1-16-11(14)15-12(2-3-21-5-8(12)23(16,19)20)9-6(13)4-7(22-9)10(17)18/h4,8H,2-3,5H2,1H3,(H2,14,15)(H,17,18)/t8?,12-/m0/s1
InChIKeyZPVWWEOTPLIUJK-MYIOLCAUSA-N
XLogP0.67
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
The IUPAC name of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid (CID 130394936) is 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid is CN1C(N)=N[C@@]2(c3sc(C(=O)O)cc3Cl)CCOCC2S1(=O)=O.
What is the InChIKey of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
The InChIKey is ZPVWWEOTPLIUJK-MYIOLCAUSA-N. The full InChI is InChI=1S/C12H14ClN3O5S2/c1-16-11(14)15-12(2-3-21-5-8(12)23(16,19)20)9-6(13)4-7(22-9)10(17)18/h4,8H,2-3,5H2,1H3,(H2,14,15)(H,17,18)/t8?,12-/m0/s1.
What are the key properties of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid has a molecular weight of 379.85 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 130394936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).