1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one

C12H13N3OS — CID 168709524

IUPAC1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1c[nH]c2ncccc12
InChIInChI=1S/C12H13N3OS/c16-11-4-9(17)7-15(11)6-8-5-14-12-10(8)2-1-3-13-12/h1-3,5,9,17H,4,6-7H2,(H,13,14)
InChIKeyYQIZWQVQQGVBON-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.59
Rot. Bonds2

About 1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one

1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709524) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709524
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1c[nH]c2ncccc12
InChIInChI=1S/C12H13N3OS/c16-11-4-9(17)7-15(11)6-8-5-14-12-10(8)2-1-3-13-12/h1-3,5,9,17H,4,6-7H2,(H,13,14)
InChIKeyYQIZWQVQQGVBON-UHFFFAOYSA-N
XLogP1.59
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 168697414
S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667793
1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709567
5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 168697287
methyl 5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyrrolidine-3-carboxylate
CID 168694180
1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709584
1-[(2-fluorophenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709502
2-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]acetic acid
CID 66413002
(1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one
CID 100627987
1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709083
1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708283
2-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 66413596

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one (CID 168709524) is 1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1Cc1c[nH]c2ncccc12.
What is the InChIKey of 1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is YQIZWQVQQGVBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c16-11-4-9(17)7-15(11)6-8-5-14-12-10(8)2-1-3-13-12/h1-3,5,9,17H,4,6-7H2,(H,13,14).
What are the key properties of 1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one?
1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 247.32 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).