(7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one

C16H12O2S — CID 53238637

IUPAC(7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one
SMILESO=C1/C(=C/c2ccsc2)Cc2ccc3c(c21)CCO3
InChIInChI=1S/C16H12O2S/c17-16-12(7-10-4-6-19-9-10)8-11-1-2-14-13(15(11)16)3-5-18-14/h1-2,4,6-7,9H,3,5,8H2/b12-7+
InChIKeyLKEAZPBPVAWFDV-KPKJPENVSA-N
MW268.34 g/mol
LogP3.51
Rot. Bonds1

About (7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one

(7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one (PubChem CID 53238637) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is (7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one.

Molecular Properties

Compound Name(7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one
PubChem CID53238637
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name(7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one
SMILESO=C1/C(=C/c2ccsc2)Cc2ccc3c(c21)CCO3
InChIInChI=1S/C16H12O2S/c17-16-12(7-10-4-6-19-9-10)8-11-1-2-14-13(15(11)16)3-5-18-14/h1-2,4,6-7,9H,3,5,8H2/b12-7+
InChIKeyLKEAZPBPVAWFDV-KPKJPENVSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one?
The IUPAC name of (7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one (CID 53238637) is (7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one.
What is the SMILES notation for (7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one?
The canonical SMILES for (7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one is O=C1/C(=C/c2ccsc2)Cc2ccc3c(c21)CCO3.
What is the InChIKey of (7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one?
The InChIKey is LKEAZPBPVAWFDV-KPKJPENVSA-N. The full InChI is InChI=1S/C16H12O2S/c17-16-12(7-10-4-6-19-9-10)8-11-1-2-14-13(15(11)16)3-5-18-14/h1-2,4,6-7,9H,3,5,8H2/b12-7+.
What are the key properties of (7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one?
(7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one has a molecular weight of 268.34 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-(thiophen-3-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one is sourced from PubChem (CID 53238637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).