ethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate

C20H20O2S — CID 163662457

IUPACethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate
SMILESCCOC(=O)C(=CC(C)C)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C20H20O2S/c1-4-22-20(21)16(11-13(2)3)14-9-10-19-17(12-14)15-7-5-6-8-18(15)23-19/h5-13H,4H2,1-3H3
InChIKeyIVNXUFQJAIYUSK-UHFFFAOYSA-N
MW324.45 g/mol
LogP5.66
Rot. Bonds4

About ethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate

ethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate (PubChem CID 163662457) has the molecular formula C20H20O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is ethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate
PubChem CID163662457
Molecular FormulaC20H20O2S
Molecular Weight324.45 g/mol
Exact Mass324.12
IUPAC Nameethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate
SMILESCCOC(=O)C(=CC(C)C)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C20H20O2S/c1-4-22-20(21)16(11-13(2)3)14-9-10-19-17(12-14)15-7-5-6-8-18(15)23-19/h5-13H,4H2,1-3H3
InChIKeyIVNXUFQJAIYUSK-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
CID 77223429
1-dibenzothiophen-2-yl-2-(dimethylamino)ethanone
CID 170895942
[2-(dibenzothiophene-2-carbonyl)phenyl]-(4-methylphenyl)methanone
CID 71619385
diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913336
3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid
CID 15717722
2-ethoxydibenzothiophene
CID 102527162
ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate
CID 57329845
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
ethyl 2-benzamido-4-methylpent-2-enoate
CID 174918416
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196

Frequently Asked Questions

What is the IUPAC name of ethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate?
The IUPAC name of ethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate (CID 163662457) is ethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate.
What is the SMILES notation for ethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate?
The canonical SMILES for ethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate is CCOC(=O)C(=CC(C)C)c1ccc2sc3ccccc3c2c1.
What is the InChIKey of ethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate?
The InChIKey is IVNXUFQJAIYUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2S/c1-4-22-20(21)16(11-13(2)3)14-9-10-19-17(12-14)15-7-5-6-8-18(15)23-19/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate?
ethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate has a molecular weight of 324.45 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate is sourced from PubChem (CID 163662457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).