[2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate

C19H16O2S — CID 15078749

IUPAC[2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate
SMILESCC(=O)Oc1cc(-c2ccccc2)sc1-c1ccccc1C
InChIInChI=1S/C19H16O2S/c1-13-8-6-7-11-16(13)19-17(21-14(2)20)12-18(22-19)15-9-4-3-5-10-15/h3-12H,1-2H3
InChIKeyTVBJFSGQZXNHHB-UHFFFAOYSA-N
MW308.40 g/mol
LogP5.32
Rot. Bonds3

About [2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate

[2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate (PubChem CID 15078749) has the molecular formula C19H16O2S and a molecular weight of 308.40 g/mol. Its IUPAC name is [2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate.

Molecular Properties

Compound Name[2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate
PubChem CID15078749
Molecular FormulaC19H16O2S
Molecular Weight308.40 g/mol
Exact Mass308.09
IUPAC Name[2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate
SMILESCC(=O)Oc1cc(-c2ccccc2)sc1-c1ccccc1C
InChIInChI=1S/C19H16O2S/c1-13-8-6-7-11-16(13)19-17(21-14(2)20)12-18(22-19)15-9-4-3-5-10-15/h3-12H,1-2H3
InChIKeyTVBJFSGQZXNHHB-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.40
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate?
The IUPAC name of [2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate (CID 15078749) is [2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate.
What is the SMILES notation for [2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate?
The canonical SMILES for [2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate is CC(=O)Oc1cc(-c2ccccc2)sc1-c1ccccc1C.
What is the InChIKey of [2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate?
The InChIKey is TVBJFSGQZXNHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2S/c1-13-8-6-7-11-16(13)19-17(21-14(2)20)12-18(22-19)15-9-4-3-5-10-15/h3-12H,1-2H3.
What are the key properties of [2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate?
[2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate has a molecular weight of 308.40 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylphenyl)-5-phenylthiophen-3-yl] acetate is sourced from PubChem (CID 15078749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).