1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol

C12H14N2OS — CID 137449431

IUPAC1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol
SMILESSc1cn([C@H]2CCCOC2)c2ncccc12
InChIInChI=1S/C12H14N2OS/c16-11-7-14(9-3-2-6-15-8-9)12-10(11)4-1-5-13-12/h1,4-5,7,9,16H,2-3,6,8H2/t9-/m0/s1
InChIKeyGENAJDDXDRGRGT-VIFPVBQESA-N
MW234.32 g/mol
LogP2.68
Rot. Bonds1

About 1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol

1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol (PubChem CID 137449431) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol.

Molecular Properties

Compound Name1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol
PubChem CID137449431
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol
SMILESSc1cn([C@H]2CCCOC2)c2ncccc12
InChIInChI=1S/C12H14N2OS/c16-11-7-14(9-3-2-6-15-8-9)12-10(11)4-1-5-13-12/h1,4-5,7,9,16H,2-3,6,8H2/t9-/m0/s1
InChIKeyGENAJDDXDRGRGT-VIFPVBQESA-N
XLogP2.68
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclobutylpyrrolo[2,3-b]pyridine-3-carbonitrile
CID 67608539
2-tert-butyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine
CID 117166366
2-(2-chloroethyl)-3-(oxan-3-yl)imidazo[4,5-b]pyridine
CID 79294540
N-(2-hydroxycyclobutyl)-7-(methylamino)-5-[1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560269
N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-oxan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449810
2-(2-methoxyethyl)-3-(oxan-3-yl)imidazo[4,5-b]pyridine
CID 117159846
[1-(oxan-3-yl)imidazol-2-yl]methanamine
CID 84732373
4,5-diiodo-1-(oxan-3-yl)imidazole
CID 130508120
2-(3-chlorophenyl)-3-(oxan-3-yl)imidazo[4,5-b]pyridine
CID 117166658
3-(1-methylpiperidin-4-yl)-2-(oxan-3-yl)imidazo[4,5-b]pyridine
CID 117161793
5,6-difluoro-1-(oxan-3-yl)benzimidazole
CID 107137609
2-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 84681720

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol?
The IUPAC name of 1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol (CID 137449431) is 1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol.
What is the SMILES notation for 1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol?
The canonical SMILES for 1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol is Sc1cn([C@H]2CCCOC2)c2ncccc12.
What is the InChIKey of 1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol?
The InChIKey is GENAJDDXDRGRGT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N2OS/c16-11-7-14(9-3-2-6-15-8-9)12-10(11)4-1-5-13-12/h1,4-5,7,9,16H,2-3,6,8H2/t9-/m0/s1.
What are the key properties of 1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol?
1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol has a molecular weight of 234.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridine-3-thiol is sourced from PubChem (CID 137449431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).