1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone

C16H13NOS2 — CID 86217197

IUPAC1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(-c3cnccc3C)s2)s1
InChIInChI=1S/C16H13NOS2/c1-10-7-8-17-9-12(10)14-4-6-16(20-14)15-5-3-13(19-15)11(2)18/h3-9H,1-2H3
InChIKeyZRJDVTBQPNGTJU-UHFFFAOYSA-N
MW299.42 g/mol
LogP5.05
Rot. Bonds3

About 1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone

1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone (PubChem CID 86217197) has the molecular formula C16H13NOS2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone
PubChem CID86217197
Molecular FormulaC16H13NOS2
Molecular Weight299.42 g/mol
Exact Mass299.04
IUPAC Name1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(-c3cnccc3C)s2)s1
InChIInChI=1S/C16H13NOS2/c1-10-7-8-17-9-12(10)14-4-6-16(20-14)15-5-3-13(19-15)11(2)18/h3-9H,1-2H3
InChIKeyZRJDVTBQPNGTJU-UHFFFAOYSA-N
XLogP5.05
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone (CID 86217197) is 1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2ccc(-c3cnccc3C)s2)s1.
What is the InChIKey of 1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone?
The InChIKey is ZRJDVTBQPNGTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS2/c1-10-7-8-17-9-12(10)14-4-6-16(20-14)15-5-3-13(19-15)11(2)18/h3-9H,1-2H3.
What are the key properties of 1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone?
1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone has a molecular weight of 299.42 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(4-methyl-3-pyridinyl)thiophen-2-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 86217197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).