methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate

C21H14O4S — CID 50883648

IUPACmethyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=C2\Sc3ccccc3C2=O)o1
InChIInChI=1S/C21H14O4S/c1-24-21(23)15-7-3-2-6-14(15)17-11-10-13(25-17)12-19-20(22)16-8-4-5-9-18(16)26-19/h2-12H,1H3/b19-12-
InChIKeyWLXCQGZDHDXCIZ-UNOMPAQXSA-N
MW362.41 g/mol
LogP5.06
Rot. Bonds3

About methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate

methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 50883648) has the molecular formula C21H14O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate
PubChem CID50883648
Molecular FormulaC21H14O4S
Molecular Weight362.41 g/mol
Exact Mass362.06
IUPAC Namemethyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=C2\Sc3ccccc3C2=O)o1
InChIInChI=1S/C21H14O4S/c1-24-21(23)15-7-3-2-6-14(15)17-11-10-13(25-17)12-19-20(22)16-8-4-5-9-18(16)26-19/h2-12H,1H3/b19-12-
InChIKeyWLXCQGZDHDXCIZ-UNOMPAQXSA-N
XLogP5.06
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.41
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate 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

2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 3104017
methyl 2-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2178482
3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide
CID 168893561
methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126133341
methyl 2-[5-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 1318488
4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 176602237
2-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 700355
methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate
CID 5116702
methyl 2-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 1320890
(2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 1001262
(2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 50883720
methyl 2-[5-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 137079862

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate (CID 50883648) is methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(/C=C2\Sc3ccccc3C2=O)o1.
What is the InChIKey of methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is WLXCQGZDHDXCIZ-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H14O4S/c1-24-21(23)15-7-3-2-6-14(15)17-11-10-13(25-17)12-19-20(22)16-8-4-5-9-18(16)26-19/h2-12H,1H3/b19-12-.
What are the key properties of methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate?
methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 362.41 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50883648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).