dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate

C14H12O4S — CID 5323903

IUPACdimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2cccs2)c1
InChIInChI=1S/C14H12O4S/c1-17-13(15)10-6-9(12-4-3-5-19-12)7-11(8-10)14(16)18-2/h3-8H,1-2H3
InChIKeyKHZHSUQOQDYQTH-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.99
Rot. Bonds3

About dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate

dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate (PubChem CID 5323903) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate
PubChem CID5323903
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Namedimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2cccs2)c1
InChIInChI=1S/C14H12O4S/c1-17-13(15)10-6-9(12-4-3-5-19-12)7-11(8-10)14(16)18-2/h3-8H,1-2H3
InChIKeyKHZHSUQOQDYQTH-UHFFFAOYSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate (CID 5323903) is dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-c2cccs2)c1.
What is the InChIKey of dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate?
The InChIKey is KHZHSUQOQDYQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-17-13(15)10-6-9(12-4-3-5-19-12)7-11(8-10)14(16)18-2/h3-8H,1-2H3.
What are the key properties of dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate?
dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate has a molecular weight of 276.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 5323903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).