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Methyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate

C25H20O5S3 — CID 71230631

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate
SMILESCOC(=O)Cc1ccsc1-c1ccc(-c2sc(C(=O)c3ccccc3)cc2CC(=O)OC)s1
InChIInChI=1S/C25H20O5S3/c1-29-21(26)13-16-10-11-31-24(16)18-8-9-19(32-18)25-17(14-22(27)30-2)12-20(33-25)23(28)15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3
InChIKeyJQAWQUUAPAHBBA-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.87
Rot. Bonds8

About Methyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate

Methyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate (PubChem CID 71230631) has the molecular formula C25H20O5S3 and a molecular weight of 496.63 g/mol. Its IUPAC name is methyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate.

Molecular Properties

Compound NameMethyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate
PubChem CID71230631
Molecular FormulaC25H20O5S3
Molecular Weight496.63 g/mol
Exact Mass496.05
IUPAC Namemethyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate
SMILESCOC(=O)Cc1ccsc1-c1ccc(-c2sc(C(=O)c3ccccc3)cc2CC(=O)OC)s1
InChIInChI=1S/C25H20O5S3/c1-29-21(26)13-16-10-11-31-24(16)18-8-9-19(32-18)25-17(14-22(27)30-2)12-20(33-25)23(28)15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3
InChIKeyJQAWQUUAPAHBBA-UHFFFAOYSA-N
XLogP5.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Methyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate?
The IUPAC name of Methyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate (CID 71230631) is methyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate.
What is the SMILES notation for Methyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate?
The canonical SMILES for Methyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate is COC(=O)Cc1ccsc1-c1ccc(-c2sc(C(=O)c3ccccc3)cc2CC(=O)OC)s1.
What is the InChIKey of Methyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate?
The InChIKey is JQAWQUUAPAHBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5S3/c1-29-21(26)13-16-10-11-31-24(16)18-8-9-19(32-18)25-17(14-22(27)30-2)12-20(33-25)23(28)15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3.
What are the key properties of Methyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate?
Methyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate has a molecular weight of 496.63 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate is sourced from PubChem (CID 71230631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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