methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate

C17H12O3S — CID 73203875

IUPACmethyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate
SMILESCOC(=O)c1cccc2c1SC(=Cc1ccccc1)C2=O
InChIInChI=1S/C17H12O3S/c1-20-17(19)13-9-5-8-12-15(18)14(21-16(12)13)10-11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyDVMBABYYBNXJQJ-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.80
Rot. Bonds2

About methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate

methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate (PubChem CID 73203875) has the molecular formula C17H12O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate
PubChem CID73203875
Molecular FormulaC17H12O3S
Molecular Weight296.35 g/mol
Exact Mass296.05
IUPAC Namemethyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate
SMILESCOC(=O)c1cccc2c1SC(=Cc1ccccc1)C2=O
InChIInChI=1S/C17H12O3S/c1-20-17(19)13-9-5-8-12-15(18)14(21-16(12)13)10-11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyDVMBABYYBNXJQJ-UHFFFAOYSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-benzylidene-3-oxo-1-benzothiophene-7-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

methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate
CID 5116702
(2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid
CID 101230383
methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate
CID 50883648
2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate
CID 177486671
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 3560181
(2Z)-2-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one
CID 11715981
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841172
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate?
The IUPAC name of methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate (CID 73203875) is methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate.
What is the SMILES notation for methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate?
The canonical SMILES for methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate is COC(=O)c1cccc2c1SC(=Cc1ccccc1)C2=O.
What is the InChIKey of methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate?
The InChIKey is DVMBABYYBNXJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3S/c1-20-17(19)13-9-5-8-12-15(18)14(21-16(12)13)10-11-6-3-2-4-7-11/h2-10H,1H3.
What are the key properties of methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate?
methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate is sourced from PubChem (CID 73203875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).