sulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate

C9H8N2O2S — CID 88592082

IUPACsulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCn1ccc2cc(C(=O)OS)ncc21
InChIInChI=1S/C9H8N2O2S/c1-11-3-2-6-4-7(9(12)13-14)10-5-8(6)11/h2-5,14H,1H3
InChIKeyGVOJGBCTJRZZJO-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.57
Rot. Bonds1

About sulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate

sulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate (PubChem CID 88592082) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is sulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namesulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate
PubChem CID88592082
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Namesulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCn1ccc2cc(C(=O)OS)ncc21
InChIInChI=1S/C9H8N2O2S/c1-11-3-2-6-4-7(9(12)13-14)10-5-8(6)11/h2-5,14H,1H3
InChIKeyGVOJGBCTJRZZJO-UHFFFAOYSA-N
XLogP1.57
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate?
The IUPAC name of sulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate (CID 88592082) is sulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate.
What is the SMILES notation for sulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate?
The canonical SMILES for sulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate is Cn1ccc2cc(C(=O)OS)ncc21.
What is the InChIKey of sulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate?
The InChIKey is GVOJGBCTJRZZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-11-3-2-6-4-7(9(12)13-14)10-5-8(6)11/h2-5,14H,1H3.
What are the key properties of sulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate?
sulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate has a molecular weight of 208.24 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 1-methylpyrrolo[2,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 88592082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).