[2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate

C20H12O3S2 — CID 1150660

IUPAC[2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1ccccc1/C=C1\Sc2ccccc2C1=O)c1cccs1
InChIInChI=1S/C20H12O3S2/c21-19-14-7-2-4-9-16(14)25-18(19)12-13-6-1-3-8-15(13)23-20(22)17-10-5-11-24-17/h1-12H/b18-12-
InChIKeyZMYDBRATYLNXEQ-PDGQHHTCSA-N
MW364.45 g/mol
LogP5.30
Rot. Bonds3

About [2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate

[2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate (PubChem CID 1150660) has the molecular formula C20H12O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is [2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate
PubChem CID1150660
Molecular FormulaC20H12O3S2
Molecular Weight364.45 g/mol
Exact Mass364.02
IUPAC Name[2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1ccccc1/C=C1\Sc2ccccc2C1=O)c1cccs1
InChIInChI=1S/C20H12O3S2/c21-19-14-7-2-4-9-16(14)25-18(19)12-13-6-1-3-8-15(13)23-20(22)17-10-5-11-24-17/h1-12H/b18-12-
InChIKeyZMYDBRATYLNXEQ-PDGQHHTCSA-N
XLogP5.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate (CID 1150660) is [2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate is O=C(Oc1ccccc1/C=C1\Sc2ccccc2C1=O)c1cccs1.
What is the InChIKey of [2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is ZMYDBRATYLNXEQ-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H12O3S2/c21-19-14-7-2-4-9-16(14)25-18(19)12-13-6-1-3-8-15(13)23-20(22)17-10-5-11-24-17/h1-12H/b18-12-.
What are the key properties of [2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate?
[2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1150660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).