1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone

C18H13N3OS — CID 102106744

IUPAC1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cc3ccccc3n2-c2ncccn2)s1
InChIInChI=1S/C18H13N3OS/c1-12(22)16-7-8-17(23-16)15-11-13-5-2-3-6-14(13)21(15)18-19-9-4-10-20-18/h2-11H,1H3
InChIKeyLTXHWKMLCGHDDC-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.35
Rot. Bonds3

About 1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone

1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone (PubChem CID 102106744) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone
PubChem CID102106744
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cc3ccccc3n2-c2ncccn2)s1
InChIInChI=1S/C18H13N3OS/c1-12(22)16-7-8-17(23-16)15-11-13-5-2-3-6-14(13)21(15)18-19-9-4-10-20-18/h2-11H,1H3
InChIKeyLTXHWKMLCGHDDC-UHFFFAOYSA-N
XLogP4.35
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone (CID 102106744) is 1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cc3ccccc3n2-c2ncccn2)s1.
What is the InChIKey of 1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone?
The InChIKey is LTXHWKMLCGHDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS/c1-12(22)16-7-8-17(23-16)15-11-13-5-2-3-6-14(13)21(15)18-19-9-4-10-20-18/h2-11H,1H3.
What are the key properties of 1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone?
1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone has a molecular weight of 319.39 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone is sourced from PubChem (CID 102106744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).