3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide

C14H18N4O8S2 — CID 158230258

IUPAC3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide
SMILESO=C(O)c1nc(N2CCS(=O)(=O)CC2)cnc1N1CCS(=O)(=O)CC1.O=C=O
InChIInChI=1S/C13H18N4O6S2.CO2/c18-13(19)11-12(17-3-7-25(22,23)8-4-17)14-9-10(15-11)16-1-5-24(20,21)6-2-16;2-1-3/h9H,1-8H2,(H,18,19);
InChIKeyGEHGFMQWNLLGTH-UHFFFAOYSA-N
MW434.45 g/mol
LogP-1.94
Rot. Bonds3

About 3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide

3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide (PubChem CID 158230258) has the molecular formula C14H18N4O8S2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide.

Molecular Properties

Compound Name3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide
PubChem CID158230258
Molecular FormulaC14H18N4O8S2
Molecular Weight434.45 g/mol
Exact Mass434.06
IUPAC Name3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide
SMILESO=C(O)c1nc(N2CCS(=O)(=O)CC2)cnc1N1CCS(=O)(=O)CC1.O=C=O
InChIInChI=1S/C13H18N4O6S2.CO2/c18-13(19)11-12(17-3-7-25(22,23)8-4-17)14-9-10(15-11)16-1-5-24(20,21)6-2-16;2-1-3/h9H,1-8H2,(H,18,19);
InChIKeyGEHGFMQWNLLGTH-UHFFFAOYSA-N
XLogP-1.94
TPSA171.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide?
The IUPAC name of 3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide (CID 158230258) is 3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide.
What is the SMILES notation for 3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide?
The canonical SMILES for 3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide is O=C(O)c1nc(N2CCS(=O)(=O)CC2)cnc1N1CCS(=O)(=O)CC1.O=C=O.
What is the InChIKey of 3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide?
The InChIKey is GEHGFMQWNLLGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O6S2.CO2/c18-13(19)11-12(17-3-7-25(22,23)8-4-17)14-9-10(15-11)16-1-5-24(20,21)6-2-16;2-1-3/h9H,1-8H2,(H,18,19);.
What are the key properties of 3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide?
3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide has a molecular weight of 434.45 g/mol, XLogP of -1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide is sourced from PubChem (CID 158230258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).