(3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

C8H7ClN2OS — CID 98113477

IUPAC(3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
SMILESCS[C@@H]1C(=O)Nc2ncc(Cl)cc21
InChIInChI=1S/C8H7ClN2OS/c1-13-6-5-2-4(9)3-10-7(5)11-8(6)12/h2-3,6H,1H3,(H,10,11,12)/t6-/m0/s1
InChIKeyJGRGYAIREVLEAJ-LURJTMIESA-N
MW214.68 g/mol
LogP2.09
Rot. Bonds1

About (3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

(3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one (PubChem CID 98113477) has the molecular formula C8H7ClN2OS and a molecular weight of 214.68 g/mol. Its IUPAC name is (3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
PubChem CID98113477
Molecular FormulaC8H7ClN2OS
Molecular Weight214.68 g/mol
Exact Mass214.00
IUPAC Name(3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
SMILESCS[C@@H]1C(=O)Nc2ncc(Cl)cc21
InChIInChI=1S/C8H7ClN2OS/c1-13-6-5-2-4(9)3-10-7(5)11-8(6)12/h2-3,6H,1H3,(H,10,11,12)/t6-/m0/s1
InChIKeyJGRGYAIREVLEAJ-LURJTMIESA-N
XLogP2.09
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.68
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one (CID 98113477) is (3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one is CS[C@@H]1C(=O)Nc2ncc(Cl)cc21.
What is the InChIKey of (3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The InChIKey is JGRGYAIREVLEAJ-LURJTMIESA-N. The full InChI is InChI=1S/C8H7ClN2OS/c1-13-6-5-2-4(9)3-10-7(5)11-8(6)12/h2-3,6H,1H3,(H,10,11,12)/t6-/m0/s1.
What are the key properties of (3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
(3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one has a molecular weight of 214.68 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-3-methylsulfanyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 98113477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).