2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one

C17H14O3S — CID 2841148

IUPAC2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
SMILESCOc1ccc(OC)c(C=C2Sc3ccccc3C2=O)c1
InChIInChI=1S/C17H14O3S/c1-19-12-7-8-14(20-2)11(9-12)10-16-17(18)13-5-3-4-6-15(13)21-16/h3-10H,1-2H3
InChIKeyKMVGJYZITLCUSP-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.03
Rot. Bonds3

About 2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one

2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one (PubChem CID 2841148) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
PubChem CID2841148
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
SMILESCOc1ccc(OC)c(C=C2Sc3ccccc3C2=O)c1
InChIInChI=1S/C17H14O3S/c1-19-12-7-8-14(20-2)11(9-12)10-16-17(18)13-5-3-4-6-15(13)21-16/h3-10H,1-2H3
InChIKeyKMVGJYZITLCUSP-UHFFFAOYSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 3725228
(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 839991
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one
CID 1286647
(2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one
CID 46246677
(3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one
CID 14616526
2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 3562222
[2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate
CID 1026998
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 17311160
2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 1069394
(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
3-(2-chlorophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928416

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one (CID 2841148) is 2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one is COc1ccc(OC)c(C=C2Sc3ccccc3C2=O)c1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one?
The InChIKey is KMVGJYZITLCUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S/c1-19-12-7-8-14(20-2)11(9-12)10-16-17(18)13-5-3-4-6-15(13)21-16/h3-10H,1-2H3.
What are the key properties of 2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one?
2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one has a molecular weight of 298.36 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 2841148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).