4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide

C11H13N3O2S — CID 56898922

IUPAC4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2ccc3cc[nH]c3n2)CC1
InChIInChI=1S/C11H13N3O2S/c15-17(16)7-5-14(6-8-17)10-2-1-9-3-4-12-11(9)13-10/h1-4H,5-8H2,(H,12,13)
InChIKeyBCVLGWQJWOLHLW-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.80
Rot. Bonds1

About 4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide

4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide (PubChem CID 56898922) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide
PubChem CID56898922
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2ccc3cc[nH]c3n2)CC1
InChIInChI=1S/C11H13N3O2S/c15-17(16)7-5-14(6-8-17)10-2-1-9-3-4-12-11(9)13-10/h1-4H,5-8H2,(H,12,13)
InChIKeyBCVLGWQJWOLHLW-UHFFFAOYSA-N
XLogP0.80
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide (CID 56898922) is 4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2ccc3cc[nH]c3n2)CC1.
What is the InChIKey of 4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is BCVLGWQJWOLHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c15-17(16)7-5-14(6-8-17)10-2-1-9-3-4-12-11(9)13-10/h1-4H,5-8H2,(H,12,13).
What are the key properties of 4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide?
4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 251.31 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 56898922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).