10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one

C21H14O3S — CID 24815746

IUPAC10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one
SMILESCOc1csc(C(=O)C=C2c3ccccc3C(=O)c3ccccc32)c1
InChIInChI=1S/C21H14O3S/c1-24-13-10-20(25-12-13)19(22)11-18-14-6-2-4-8-16(14)21(23)17-9-5-3-7-15(17)18/h2-12H,1H3
InChIKeyGOICEBKGJGKALQ-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.62
Rot. Bonds3

About 10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one

10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one (PubChem CID 24815746) has the molecular formula C21H14O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one.

Molecular Properties

Compound Name10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one
PubChem CID24815746
Molecular FormulaC21H14O3S
Molecular Weight346.41 g/mol
Exact Mass346.07
IUPAC Name10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one
SMILESCOc1csc(C(=O)C=C2c3ccccc3C(=O)c3ccccc32)c1
InChIInChI=1S/C21H14O3S/c1-24-13-10-20(25-12-13)19(22)11-18-14-6-2-4-8-16(14)21(23)17-9-5-3-7-15(17)18/h2-12H,1H3
InChIKeyGOICEBKGJGKALQ-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(9Z)-9-[(4-methoxyphenyl)methylidene]benzo[f][1]benzothiol-4-one
CID 16098992
(9Z)-9-[(3,4-dimethoxyphenyl)methylidene]benzo[f][1]benzothiol-4-one
CID 16098995
[2-(4-Methoxyphenyl)-1-benzothiophen-3-yl]-naphthalen-1-ylmethanone
CID 134131733
(E)-3-(2-Methoxy-5-thiophen-2-yl-phenyl)-1-phenyl-propenone
CID 44284792
10-Methoxynaphtho[1,2-e][1]benzothiole-4,5-dione
CID 162657494
3-(6-Methoxy-2-naphthyl)-1-(2-thienyl)-2-propen-1-one
CID 8854885
(2E)-6-Methoxy-2-[(thiophen-3-YL)methylidene]-1,2,3,4-tetrahydronaphthalen-1-one
CID 2391945
4-[(E)-3-(2-naphthyl)-3-oxo-1-propenyl]phenyl 2-thiophenecarboxylate
CID 6164192
4-[(1E)-3-(2,4-dimethylphenyl)-3-oxo-1-propenyl]phenyl 2-thiophenecarboxylate
CID 6164196
2-Fluoro-2-(4-methoxyphenyl)sulfanyl-1-naphthalen-1-ylethanone
CID 162404397
(2Z)-6-Methoxy-2-[(thiophen-2-YL)methylidene]-1,2,3,4-tetrahydronaphthalen-1-one
CID 6263238
6-Methoxynaphtho[2,3-b]thiophene-4,9-dione
CID 44304664

Frequently Asked Questions

What is the IUPAC name of 10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one?
The IUPAC name of 10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one (CID 24815746) is 10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one.
What is the SMILES notation for 10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one?
The canonical SMILES for 10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one is COc1csc(C(=O)C=C2c3ccccc3C(=O)c3ccccc32)c1.
What is the InChIKey of 10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one?
The InChIKey is GOICEBKGJGKALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O3S/c1-24-13-10-20(25-12-13)19(22)11-18-14-6-2-4-8-16(14)21(23)17-9-5-3-7-15(17)18/h2-12H,1H3.
What are the key properties of 10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one?
10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one has a molecular weight of 346.41 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(4-methoxythiophen-2-yl)-2-oxoethylidene]anthracen-9-one is sourced from PubChem (CID 24815746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).