(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one

C16H12OS — CID 6509072

IUPAC(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
SMILESCc1ccc(/C=C2\Sc3ccccc3C2=O)cc1
InChIInChI=1S/C16H12OS/c1-11-6-8-12(9-7-11)10-15-16(17)13-4-2-3-5-14(13)18-15/h2-10H,1H3/b15-10-
InChIKeyAQCHDONPPMMUFP-GDNBJRDFSA-N
MW252.34 g/mol
LogP4.32
Rot. Bonds1

About (2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one

(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one (PubChem CID 6509072) has the molecular formula C16H12OS and a molecular weight of 252.34 g/mol. Its IUPAC name is (2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
PubChem CID6509072
Molecular FormulaC16H12OS
Molecular Weight252.34 g/mol
Exact Mass252.06
IUPAC Name(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
SMILESCc1ccc(/C=C2\Sc3ccccc3C2=O)cc1
InChIInChI=1S/C16H12OS/c1-11-6-8-12(9-7-11)10-15-16(17)13-4-2-3-5-14(13)18-15/h2-10H,1H3/b15-10-
InChIKeyAQCHDONPPMMUFP-GDNBJRDFSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate
CID 5116702
(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126342381
[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2882609
(2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 786572
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 70379325
(2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one
CID 155262579
(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 839991
2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one
CID 72639468
(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one
CID 661921
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 573387
2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one
CID 692138

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one (CID 6509072) is (2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one is Cc1ccc(/C=C2\Sc3ccccc3C2=O)cc1.
What is the InChIKey of (2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one?
The InChIKey is AQCHDONPPMMUFP-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H12OS/c1-11-6-8-12(9-7-11)10-15-16(17)13-4-2-3-5-14(13)18-15/h2-10H,1H3/b15-10-.
What are the key properties of (2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one?
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one has a molecular weight of 252.34 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 6509072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).