2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate

C25H26O3S — CID 20710219

IUPAC2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate
SMILESC=Cc1ccc(CCC(Cc2ccccc2)(C(C)=O)C(=O)OC2CC=CS2)cc1
InChIInChI=1S/C25H26O3S/c1-3-20-11-13-21(14-12-20)15-16-25(19(2)26,18-22-8-5-4-6-9-22)24(27)28-23-10-7-17-29-23/h3-9,11-14,17,23H,1,10,15-16,18H2,2H3
InChIKeyBBARGLYTIRYPHG-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.60
Rot. Bonds9

About 2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate

2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate (PubChem CID 20710219) has the molecular formula C25H26O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate.

Molecular Properties

Compound Name2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate
PubChem CID20710219
Molecular FormulaC25H26O3S
Molecular Weight406.55 g/mol
Exact Mass406.16
IUPAC Name2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate
SMILESC=Cc1ccc(CCC(Cc2ccccc2)(C(C)=O)C(=O)OC2CC=CS2)cc1
InChIInChI=1S/C25H26O3S/c1-3-20-11-13-21(14-12-20)15-16-25(19(2)26,18-22-8-5-4-6-9-22)24(27)28-23-10-7-17-29-23/h3-9,11-14,17,23H,1,10,15-16,18H2,2H3
InChIKeyBBARGLYTIRYPHG-UHFFFAOYSA-N
XLogP5.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate?
The IUPAC name of 2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate (CID 20710219) is 2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate.
What is the SMILES notation for 2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate?
The canonical SMILES for 2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate is C=Cc1ccc(CCC(Cc2ccccc2)(C(C)=O)C(=O)OC2CC=CS2)cc1.
What is the InChIKey of 2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate?
The InChIKey is BBARGLYTIRYPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3S/c1-3-20-11-13-21(14-12-20)15-16-25(19(2)26,18-22-8-5-4-6-9-22)24(27)28-23-10-7-17-29-23/h3-9,11-14,17,23H,1,10,15-16,18H2,2H3.
What are the key properties of 2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate?
2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate has a molecular weight of 406.55 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrothiophen-2-yl 2-benzyl-2-[2-(4-ethenylphenyl)ethyl]-3-oxobutanoate is sourced from PubChem (CID 20710219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).