4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid

C9H9ClN2O2S — CID 139776241

IUPAC4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
SMILESCSc1ncc2c(c1Cl)CCN2C(=O)O
InChIInChI=1S/C9H9ClN2O2S/c1-15-8-7(10)5-2-3-12(9(13)14)6(5)4-11-8/h4H,2-3H2,1H3,(H,13,14)
InChIKeyNKHYOZXPYMHAJJ-UHFFFAOYSA-N
MW244.70 g/mol
LogP2.50
Rot. Bonds1

About 4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid

4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid (PubChem CID 139776241) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is 4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
PubChem CID139776241
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
SMILESCSc1ncc2c(c1Cl)CCN2C(=O)O
InChIInChI=1S/C9H9ClN2O2S/c1-15-8-7(10)5-2-3-12(9(13)14)6(5)4-11-8/h4H,2-3H2,1H3,(H,13,14)
InChIKeyNKHYOZXPYMHAJJ-UHFFFAOYSA-N
XLogP2.50
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
The IUPAC name of 4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid (CID 139776241) is 4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
The canonical SMILES for 4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid is CSc1ncc2c(c1Cl)CCN2C(=O)O.
What is the InChIKey of 4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
The InChIKey is NKHYOZXPYMHAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c1-15-8-7(10)5-2-3-12(9(13)14)6(5)4-11-8/h4H,2-3H2,1H3,(H,13,14).
What are the key properties of 4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid has a molecular weight of 244.70 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methylsulfanyl-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 139776241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).