2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one

C20H10ClF3O2S — CID 4532460

IUPAC2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)Sc2ccccc21
InChIInChI=1S/C20H10ClF3O2S/c21-15-7-5-11(9-14(15)20(22,23)24)16-8-6-12(26-16)10-18-19(25)13-3-1-2-4-17(13)27-18/h1-10H
InChIKeyYNZMKRXCGQYBAP-UHFFFAOYSA-N
MW406.81 g/mol
LogP6.95
Rot. Bonds2

About 2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one

2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one (PubChem CID 4532460) has the molecular formula C20H10ClF3O2S and a molecular weight of 406.81 g/mol. Its IUPAC name is 2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one
PubChem CID4532460
Molecular FormulaC20H10ClF3O2S
Molecular Weight406.81 g/mol
Exact Mass406.00
IUPAC Name2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)Sc2ccccc21
InChIInChI=1S/C20H10ClF3O2S/c21-15-7-5-11(9-14(15)20(22,23)24)16-8-6-12(26-16)10-18-19(25)13-3-1-2-4-17(13)27-18/h1-10H
InChIKeyYNZMKRXCGQYBAP-UHFFFAOYSA-N
XLogP6.95
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.81
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 2243734
2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 3104017
4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 176602237
(2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 50883720
2-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 700355
N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide
CID 168893632
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487149
6-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 11432094
2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 75575234
2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide
CID 168893620
3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide
CID 168893561
(2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 138675424

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one (CID 4532460) is 2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one is O=C1C(=Cc2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)Sc2ccccc21.
What is the InChIKey of 2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one?
The InChIKey is YNZMKRXCGQYBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF3O2S/c21-15-7-5-11(9-14(15)20(22,23)24)16-8-6-12(26-16)10-18-19(25)13-3-1-2-4-17(13)27-18/h1-10H.
What are the key properties of 2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one?
2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one has a molecular weight of 406.81 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 4532460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).