2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide

C22H20N4O2S — CID 59825089

IUPAC2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESCN(C)C(=O)C(O)c1cncc(-c2cnc3[nH]cc(-c4ccccc4S)c3c2)c1
InChIInChI=1S/C22H20N4O2S/c1-26(2)22(28)20(27)15-7-13(9-23-10-15)14-8-17-18(12-25-21(17)24-11-14)16-5-3-4-6-19(16)29/h3-12,20,27,29H,1-2H3,(H,24,25)
InChIKeyJXWLBWYQRUJYPN-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.70
Rot. Bonds4

About 2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide

2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 59825089) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
PubChem CID59825089
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESCN(C)C(=O)C(O)c1cncc(-c2cnc3[nH]cc(-c4ccccc4S)c3c2)c1
InChIInChI=1S/C22H20N4O2S/c1-26(2)22(28)20(27)15-7-13(9-23-10-15)14-8-17-18(12-25-21(17)24-11-14)16-5-3-4-6-19(16)29/h3-12,20,27,29H,1-2H3,(H,24,25)
InChIKeyJXWLBWYQRUJYPN-UHFFFAOYSA-N
XLogP3.70
TPSA82.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 59825089) is 2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide is CN(C)C(=O)C(O)c1cncc(-c2cnc3[nH]cc(-c4ccccc4S)c3c2)c1.
What is the InChIKey of 2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The InChIKey is JXWLBWYQRUJYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-26(2)22(28)20(27)15-7-13(9-23-10-15)14-8-17-18(12-25-21(17)24-11-14)16-5-3-4-6-19(16)29/h3-12,20,27,29H,1-2H3,(H,24,25).
What are the key properties of 2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?
2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 404.50 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N,N-dimethyl-2-[5-[3-(2-sulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 59825089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).