[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate

C21H14O4S — CID 4729555

IUPAC[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
SMILESCc1cccc(C=C2Oc3cc(OC(=O)c4cccs4)ccc3C2=O)c1
InChIInChI=1S/C21H14O4S/c1-13-4-2-5-14(10-13)11-18-20(22)16-8-7-15(12-17(16)25-18)24-21(23)19-6-3-9-26-19/h2-12H,1H3
InChIKeyMYLYRSNNGCMKFQ-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.89
Rot. Bonds3

About [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate

[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate (PubChem CID 4729555) has the molecular formula C21H14O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
PubChem CID4729555
Molecular FormulaC21H14O4S
Molecular Weight362.41 g/mol
Exact Mass362.06
IUPAC Name[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
SMILESCc1cccc(C=C2Oc3cc(OC(=O)c4cccs4)ccc3C2=O)c1
InChIInChI=1S/C21H14O4S/c1-13-4-2-5-14(10-13)11-18-20(22)16-8-7-15(12-17(16)25-18)24-21(23)19-6-3-9-26-19/h2-12H,1H3
InChIKeyMYLYRSNNGCMKFQ-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 1192623
[(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 2013363
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4729595
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 19260808
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4729605
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 19260816
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 6198938
[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 2014156
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2015031
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 6198958
ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 6220372
[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 2032951

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
The IUPAC name of [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate (CID 4729555) is [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
The canonical SMILES for [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate is Cc1cccc(C=C2Oc3cc(OC(=O)c4cccs4)ccc3C2=O)c1.
What is the InChIKey of [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
The InChIKey is MYLYRSNNGCMKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O4S/c1-13-4-2-5-14(10-13)11-18-20(22)16-8-7-15(12-17(16)25-18)24-21(23)19-6-3-9-26-19/h2-12H,1H3.
What are the key properties of [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate is sourced from PubChem (CID 4729555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).