(2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one

C20H16O4S2 — CID 6263734

IUPAC(2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
SMILESCCOc1ccc2c(c1)S/C(=C1/Sc3cc(OCC)ccc3C1=O)C2=O
InChIInChI=1S/C20H16O4S2/c1-3-23-11-5-7-13-15(9-11)25-19(17(13)21)20-18(22)14-8-6-12(24-4-2)10-16(14)26-20/h5-10H,3-4H2,1-2H3/b20-19+
InChIKeyVMXWZRNWXZSSCE-FMQUCBEESA-N
MW384.48 g/mol
LogP4.97
Rot. Bonds4

About (2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one

(2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (PubChem CID 6263734) has the molecular formula C20H16O4S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
PubChem CID6263734
Molecular FormulaC20H16O4S2
Molecular Weight384.48 g/mol
Exact Mass384.05
IUPAC Name(2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
SMILESCCOc1ccc2c(c1)S/C(=C1/Sc3cc(OCC)ccc3C1=O)C2=O
InChIInChI=1S/C20H16O4S2/c1-3-23-11-5-7-13-15(9-11)25-19(17(13)21)20-18(22)14-8-6-12(24-4-2)10-16(14)26-20/h5-10H,3-4H2,1-2H3/b20-19+
InChIKeyVMXWZRNWXZSSCE-FMQUCBEESA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The IUPAC name of (2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (CID 6263734) is (2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The canonical SMILES for (2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one is CCOc1ccc2c(c1)S/C(=C1/Sc3cc(OCC)ccc3C1=O)C2=O.
What is the InChIKey of (2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The InChIKey is VMXWZRNWXZSSCE-FMQUCBEESA-N. The full InChI is InChI=1S/C20H16O4S2/c1-3-23-11-5-7-13-15(9-11)25-19(17(13)21)20-18(22)14-8-6-12(24-4-2)10-16(14)26-20/h5-10H,3-4H2,1-2H3/b20-19+.
What are the key properties of (2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
(2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one has a molecular weight of 384.48 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one is sourced from PubChem (CID 6263734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).