phenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate

C26H18O6S2 — CID 2508211

IUPACphenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)c3ccccc3)s2)s1)c1ccccc1
InChIInChI=1S/C26H18O6S2/c27-19(17-7-3-1-4-8-17)15-31-25(29)23-13-11-21(33-23)22-12-14-24(34-22)26(30)32-16-20(28)18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyDMPYUJXEVISNRO-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.56
Rot. Bonds9

About phenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate

phenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate (PubChem CID 2508211) has the molecular formula C26H18O6S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is phenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namephenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate
PubChem CID2508211
Molecular FormulaC26H18O6S2
Molecular Weight490.56 g/mol
Exact Mass490.05
IUPAC Namephenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)c3ccccc3)s2)s1)c1ccccc1
InChIInChI=1S/C26H18O6S2/c27-19(17-7-3-1-4-8-17)15-31-25(29)23-13-11-21(33-23)22-12-14-24(34-22)26(30)32-16-20(28)18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyDMPYUJXEVISNRO-UHFFFAOYSA-N
XLogP5.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate
CID 2099896
phenacyl 4-aminobenzoate
CID 781350
phenacyl 2-sulfanylbenzoate
CID 135032600
2-phenacyloxy-1-phenylethanone
CID 12781821
phenacyl 2,4,6-trihydroxybenzoate
CID 53297893
phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate
CID 3094530
phenacyl anthracene-9-carboxylate
CID 3297262
[2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7489791
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
phenacyl 2,2-diphenylacetate
CID 597416
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395

Frequently Asked Questions

What is the IUPAC name of phenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate?
The IUPAC name of phenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate (CID 2508211) is phenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for phenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate?
The canonical SMILES for phenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate is O=C(COC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)c3ccccc3)s2)s1)c1ccccc1.
What is the InChIKey of phenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate?
The InChIKey is DMPYUJXEVISNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O6S2/c27-19(17-7-3-1-4-8-17)15-31-25(29)23-13-11-21(33-23)22-12-14-24(34-22)26(30)32-16-20(28)18-9-5-2-6-10-18/h1-14H,15-16H2.
What are the key properties of phenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate?
phenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 2508211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).