1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone

C20H19N5O2S — CID 171813531

IUPAC1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone
SMILESCOc1ccc2c(C(=O)CNc3cc(-c4nc(C)ns4)ccc3C)c[nH]c2n1
InChIInChI=1S/C20H19N5O2S/c1-11-4-5-13(20-23-12(2)25-28-20)8-16(11)21-10-17(26)15-9-22-19-14(15)6-7-18(24-19)27-3/h4-9,21H,10H2,1-3H3,(H,22,24)
InChIKeyWFPZFJZDYCZVGH-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.00
Rot. Bonds6

About 1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone

1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone (PubChem CID 171813531) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone.

Molecular Properties

Compound Name1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone
PubChem CID171813531
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone
SMILESCOc1ccc2c(C(=O)CNc3cc(-c4nc(C)ns4)ccc3C)c[nH]c2n1
InChIInChI=1S/C20H19N5O2S/c1-11-4-5-13(20-23-12(2)25-28-20)8-16(11)21-10-17(26)15-9-22-19-14(15)6-7-18(24-19)27-3/h4-9,21H,10H2,1-3H3,(H,22,24)
InChIKeyWFPZFJZDYCZVGH-UHFFFAOYSA-N
XLogP4.00
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone?
The IUPAC name of 1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone (CID 171813531) is 1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone.
What is the SMILES notation for 1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone?
The canonical SMILES for 1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone is COc1ccc2c(C(=O)CNc3cc(-c4nc(C)ns4)ccc3C)c[nH]c2n1.
What is the InChIKey of 1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone?
The InChIKey is WFPZFJZDYCZVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-11-4-5-13(20-23-12(2)25-28-20)8-16(11)21-10-17(26)15-9-22-19-14(15)6-7-18(24-19)27-3/h4-9,21H,10H2,1-3H3,(H,22,24).
What are the key properties of 1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone?
1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone has a molecular weight of 393.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone is sourced from PubChem (CID 171813531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).