(2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one

C16H12OS — CID 10682252

IUPAC(2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one
SMILESC/C(=C1/Sc2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C16H12OS/c1-11(12-7-3-2-4-8-12)16-15(17)13-9-5-6-10-14(13)18-16/h2-10H,1H3/b16-11-
InChIKeyVPMFSWHFNRMNJW-WJDWOHSUSA-N
MW252.34 g/mol
LogP4.41
Rot. Bonds1

About (2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one

(2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one (PubChem CID 10682252) has the molecular formula C16H12OS and a molecular weight of 252.34 g/mol. Its IUPAC name is (2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one
PubChem CID10682252
Molecular FormulaC16H12OS
Molecular Weight252.34 g/mol
Exact Mass252.06
IUPAC Name(2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one
SMILESC/C(=C1/Sc2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C16H12OS/c1-11(12-7-3-2-4-8-12)16-15(17)13-9-5-6-10-14(13)18-16/h2-10H,1H3/b16-11-
InChIKeyVPMFSWHFNRMNJW-WJDWOHSUSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-methylidene-1-benzothiophen-3-one
CID 91303028
(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one
CID 661921
(2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 786572
methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate
CID 5116702
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide
CID 5227101
biphenylene;propan-2-one
CID 174440223
N-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
CID 930462
2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 88725230
1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
CID 67416369
N-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
CID 122632330
N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide
CID 744662

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one (CID 10682252) is (2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one is C/C(=C1/Sc2ccccc2C1=O)c1ccccc1.
What is the InChIKey of (2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one?
The InChIKey is VPMFSWHFNRMNJW-WJDWOHSUSA-N. The full InChI is InChI=1S/C16H12OS/c1-11(12-7-3-2-4-8-12)16-15(17)13-9-5-6-10-14(13)18-16/h2-10H,1H3/b16-11-.
What are the key properties of (2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one?
(2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one has a molecular weight of 252.34 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one is sourced from PubChem (CID 10682252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).