4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide

C12H13N3O2S — CID 155961065

IUPAC4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(=Cc2cnc3[nH]ccc3n2)CC1
InChIInChI=1S/C12H13N3O2S/c16-18(17)5-2-9(3-6-18)7-10-8-14-12-11(15-10)1-4-13-12/h1,4,7-8H,2-3,5-6H2,(H,13,14)
InChIKeyJJRHPQOYKZVRMZ-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.55
Rot. Bonds1

About 4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide

4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide (PubChem CID 155961065) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide
PubChem CID155961065
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(=Cc2cnc3[nH]ccc3n2)CC1
InChIInChI=1S/C12H13N3O2S/c16-18(17)5-2-9(3-6-18)7-10-8-14-12-11(15-10)1-4-13-12/h1,4,7-8H,2-3,5-6H2,(H,13,14)
InChIKeyJJRHPQOYKZVRMZ-UHFFFAOYSA-N
XLogP1.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide?
The IUPAC name of 4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide (CID 155961065) is 4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide.
What is the SMILES notation for 4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide?
The canonical SMILES for 4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide is O=S1(=O)CCC(=Cc2cnc3[nH]ccc3n2)CC1.
What is the InChIKey of 4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide?
The InChIKey is JJRHPQOYKZVRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-18(17)5-2-9(3-6-18)7-10-8-14-12-11(15-10)1-4-13-12/h1,4,7-8H,2-3,5-6H2,(H,13,14).
What are the key properties of 4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide?
4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide has a molecular weight of 263.32 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethylidene)thiane 1,1-dioxide is sourced from PubChem (CID 155961065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).