3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C20H16N4O2S — CID 123608692

IUPAC3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)C=Cc1c[nH]c2ncc(-c3ccc(C(O)c4nccs4)cc3)cc12
InChIInChI=1S/C20H16N4O2S/c21-17(25)6-5-14-10-23-19-16(14)9-15(11-24-19)12-1-3-13(4-2-12)18(26)20-22-7-8-27-20/h1-11,18,26H,(H2,21,25)(H,23,24)
InChIKeyGSKUYODKOGNQFB-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.27
Rot. Bonds5

About 3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 123608692) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID123608692
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)C=Cc1c[nH]c2ncc(-c3ccc(C(O)c4nccs4)cc3)cc12
InChIInChI=1S/C20H16N4O2S/c21-17(25)6-5-14-10-23-19-16(14)9-15(11-24-19)12-1-3-13(4-2-12)18(26)20-22-7-8-27-20/h1-11,18,26H,(H2,21,25)(H,23,24)
InChIKeyGSKUYODKOGNQFB-UHFFFAOYSA-N
XLogP3.27
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of 3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 123608692) is 3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for 3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for 3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is NC(=O)C=Cc1c[nH]c2ncc(-c3ccc(C(O)c4nccs4)cc3)cc12.
What is the InChIKey of 3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is GSKUYODKOGNQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c21-17(25)6-5-14-10-23-19-16(14)9-15(11-24-19)12-1-3-13(4-2-12)18(26)20-22-7-8-27-20/h1-11,18,26H,(H2,21,25)(H,23,24).
What are the key properties of 3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 376.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 123608692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).