methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate

C17H12O3S — CID 5116702

IUPACmethyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2Sc3ccccc3C2=O)cc1
InChIInChI=1S/C17H12O3S/c1-20-17(19)12-8-6-11(7-9-12)10-15-16(18)13-4-2-3-5-14(13)21-15/h2-10H,1H3
InChIKeyTZNOZLHUNLPGJK-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.80
Rot. Bonds2

About methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate

methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate (PubChem CID 5116702) has the molecular formula C17H12O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate
PubChem CID5116702
Molecular FormulaC17H12O3S
Molecular Weight296.35 g/mol
Exact Mass296.05
IUPAC Namemethyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2Sc3ccccc3C2=O)cc1
InChIInChI=1S/C17H12O3S/c1-20-17(19)12-8-6-11(7-9-12)10-15-16(18)13-4-2-3-5-14(13)21-15/h2-10H,1H3
InChIKeyTZNOZLHUNLPGJK-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'}

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Related Compounds

(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 23827804
(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 839991
methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate
CID 73203875
methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate
CID 50883648
[2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate
CID 1026998
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 17311160
[4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 3725228
methyl 4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1383995
2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 73462839
methyl 4-[(Z)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1311597
methyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 2255196

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate (CID 5116702) is methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate is COC(=O)c1ccc(C=C2Sc3ccccc3C2=O)cc1.
What is the InChIKey of methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate?
The InChIKey is TZNOZLHUNLPGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3S/c1-20-17(19)12-8-6-11(7-9-12)10-15-16(18)13-4-2-3-5-14(13)21-15/h2-10H,1H3.
What are the key properties of methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate?
methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate 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 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate is sourced from PubChem (CID 5116702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).