1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine

C8H10N2S — CID 88901783

IUPAC1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine
SMILESCN1C=CC2=CC=CN(S)C21
InChIInChI=1S/C8H10N2S/c1-9-6-4-7-3-2-5-10(11)8(7)9/h2-6,8,11H,1H3
InChIKeyKAVJDECCDPRUJQ-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.37
Rot. Bonds

About 1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine

1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine (PubChem CID 88901783) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine
PubChem CID88901783
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine
SMILESCN1C=CC2=CC=CN(S)C21
InChIInChI=1S/C8H10N2S/c1-9-6-4-7-3-2-5-10(11)8(7)9/h2-6,8,11H,1H3
InChIKeyKAVJDECCDPRUJQ-UHFFFAOYSA-N
XLogP1.37
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine (CID 88901783) is 1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine is CN1C=CC2=CC=CN(S)C21.
What is the InChIKey of 1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine?
The InChIKey is KAVJDECCDPRUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-9-6-4-7-3-2-5-10(11)8(7)9/h2-6,8,11H,1H3.
What are the key properties of 1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine?
1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine has a molecular weight of 166.25 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-sulfanyl-7aH-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 88901783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).