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

C13H12O2S2 — CID 872317

IUPAC1-[4-[(5-acetylthiophen-3-yl)methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(Cc2csc(C(C)=O)c2)cs1
InChIInChI=1S/C13H12O2S2/c1-8(14)12-4-10(6-16-12)3-11-5-13(9(2)15)17-7-11/h4-7H,3H2,1-2H3
InChIKeyKYOQOVQXBGMFHY-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.81
Rot. Bonds4

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

1-[4-[(5-acetylthiophen-3-yl)methyl]thiophen-2-yl]ethanone (PubChem CID 872317) has the molecular formula C13H12O2S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-[4-[(5-acetylthiophen-3-yl)methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(5-acetylthiophen-3-yl)methyl]thiophen-2-yl]ethanone
PubChem CID872317
Molecular FormulaC13H12O2S2
Molecular Weight264.37 g/mol
Exact Mass264.03
IUPAC Name1-[4-[(5-acetylthiophen-3-yl)methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(Cc2csc(C(C)=O)c2)cs1
InChIInChI=1S/C13H12O2S2/c1-8(14)12-4-10(6-16-12)3-11-5-13(9(2)15)17-7-11/h4-7H,3H2,1-2H3
InChIKeyKYOQOVQXBGMFHY-UHFFFAOYSA-N
XLogP3.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-acetylthiophen-3-yl)methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[(5-acetylthiophen-3-yl)methyl]thiophen-2-yl]ethanone (CID 872317) is 1-[4-[(5-acetylthiophen-3-yl)methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[(5-acetylthiophen-3-yl)methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[(5-acetylthiophen-3-yl)methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(Cc2csc(C(C)=O)c2)cs1.
What is the InChIKey of 1-[4-[(5-acetylthiophen-3-yl)methyl]thiophen-2-yl]ethanone?
The InChIKey is KYOQOVQXBGMFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S2/c1-8(14)12-4-10(6-16-12)3-11-5-13(9(2)15)17-7-11/h4-7H,3H2,1-2H3.
What are the key properties of 1-[4-[(5-acetylthiophen-3-yl)methyl]thiophen-2-yl]ethanone?
1-[4-[(5-acetylthiophen-3-yl)methyl]thiophen-2-yl]ethanone has a molecular weight of 264.37 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-acetylthiophen-3-yl)methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 872317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).