(2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one

C14H10O3S — CID 138675424

IUPAC(2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccc(CO)o2)Sc2ccccc21
InChIInChI=1S/C14H10O3S/c15-8-10-6-5-9(17-10)7-13-14(16)11-3-1-2-4-12(11)18-13/h1-7,15H,8H2/b13-7-
InChIKeyQLHCWWNPZHYCFO-QPEQYQDCSA-N
MW258.30 g/mol
LogP3.10
Rot. Bonds2

About (2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one

(2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one (PubChem CID 138675424) has the molecular formula C14H10O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is (2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
PubChem CID138675424
Molecular FormulaC14H10O3S
Molecular Weight258.30 g/mol
Exact Mass258.04
IUPAC Name(2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccc(CO)o2)Sc2ccccc21
InChIInChI=1S/C14H10O3S/c15-8-10-6-5-9(17-10)7-13-14(16)11-3-1-2-4-12(11)18-13/h1-7,15H,8H2/b13-7-
InChIKeyQLHCWWNPZHYCFO-QPEQYQDCSA-N
XLogP3.10
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 3104017
(2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 2243734
methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate
CID 50883648
(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
3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide
CID 168893561
4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 176602237
N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide
CID 168893632
2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 4532460
(2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 1001262
2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide
CID 168893620
2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 75575234

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one (CID 138675424) is (2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one is O=C1/C(=C/c2ccc(CO)o2)Sc2ccccc21.
What is the InChIKey of (2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
The InChIKey is QLHCWWNPZHYCFO-QPEQYQDCSA-N. The full InChI is InChI=1S/C14H10O3S/c15-8-10-6-5-9(17-10)7-13-14(16)11-3-1-2-4-12(11)18-13/h1-7,15H,8H2/b13-7-.
What are the key properties of (2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
(2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one has a molecular weight of 258.30 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 138675424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).