dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate

C22H18O4S — CID 12987266

IUPACdibenzyl 2-(thiophen-2-ylmethylidene)propanedioate
SMILESO=C(OCc1ccccc1)C(=Cc1cccs1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H18O4S/c23-21(25-15-17-8-3-1-4-9-17)20(14-19-12-7-13-27-19)22(24)26-16-18-10-5-2-6-11-18/h1-14H,15-16H2
InChIKeySBMZZHCIXOHGTR-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.62
Rot. Bonds7

About dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate

dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate (PubChem CID 12987266) has the molecular formula C22H18O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate.

Molecular Properties

Compound Namedibenzyl 2-(thiophen-2-ylmethylidene)propanedioate
PubChem CID12987266
Molecular FormulaC22H18O4S
Molecular Weight378.45 g/mol
Exact Mass378.09
IUPAC Namedibenzyl 2-(thiophen-2-ylmethylidene)propanedioate
SMILESO=C(OCc1ccccc1)C(=Cc1cccs1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H18O4S/c23-21(25-15-17-8-3-1-4-9-17)20(14-19-12-7-13-27-19)22(24)26-16-18-10-5-2-6-11-18/h1-14H,15-16H2
InChIKeySBMZZHCIXOHGTR-UHFFFAOYSA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate
CID 11439796
(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
CID 6916903
2-(thiophen-2-ylmethylidene)propanedioic acid
CID 4714957
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
2-(thiophen-2-ylmethylidene)propanediamide
CID 5079332
benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 8852180
dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate
CID 164672547
4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid
CID 72683342
dibenzyl 2-(ethoxymethylidene)propanedioate
CID 70388369
benzyl (E)-2-(2-aminophenyl)-3-phenylprop-2-enoate
CID 135022192
(E)-2-amino-3-thiophen-2-ylprop-2-enoic acid
CID 104830865
methyl (Z)-2-hydroxy-3-thiophen-2-ylprop-2-enoate
CID 52985524

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate?
The IUPAC name of dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate (CID 12987266) is dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate.
What is the SMILES notation for dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate?
The canonical SMILES for dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate is O=C(OCc1ccccc1)C(=Cc1cccs1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate?
The InChIKey is SBMZZHCIXOHGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4S/c23-21(25-15-17-8-3-1-4-9-17)20(14-19-12-7-13-27-19)22(24)26-16-18-10-5-2-6-11-18/h1-14H,15-16H2.
What are the key properties of dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate?
dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate has a molecular weight of 378.45 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate is sourced from PubChem (CID 12987266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).