1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone

C20H16N2OS — CID 143385170

IUPAC1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(Cc2c[nH]c3ncc(-c4ccsc4)cc23)c1
InChIInChI=1S/C20H16N2OS/c1-13(23)15-4-2-3-14(7-15)8-18-11-22-20-19(18)9-17(10-21-20)16-5-6-24-12-16/h2-7,9-12H,8H2,1H3,(H,21,22)
InChIKeyZAFFGGZSVJBOES-UHFFFAOYSA-N
MW332.43 g/mol
LogP5.08
Rot. Bonds4

About 1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone

1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone (PubChem CID 143385170) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone
PubChem CID143385170
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC Name1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(Cc2c[nH]c3ncc(-c4ccsc4)cc23)c1
InChIInChI=1S/C20H16N2OS/c1-13(23)15-4-2-3-14(7-15)8-18-11-22-20-19(18)9-17(10-21-20)16-5-6-24-12-16/h2-7,9-12H,8H2,1H3,(H,21,22)
InChIKeyZAFFGGZSVJBOES-UHFFFAOYSA-N
XLogP5.08
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone (CID 143385170) is 1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone is CC(=O)c1cccc(Cc2c[nH]c3ncc(-c4ccsc4)cc23)c1.
What is the InChIKey of 1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone?
The InChIKey is ZAFFGGZSVJBOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS/c1-13(23)15-4-2-3-14(7-15)8-18-11-22-20-19(18)9-17(10-21-20)16-5-6-24-12-16/h2-7,9-12H,8H2,1H3,(H,21,22).
What are the key properties of 1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone?
1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone has a molecular weight of 332.43 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 143385170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).