methyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate

C16H13NO2S — CID 164675405

IUPACmethyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C16H13NO2S/c1-19-16(18)14-10-9-13(15-8-5-11-20-15)17(14)12-6-3-2-4-7-12/h2-11H,1H3
InChIKeyARUAKQBNFZUWTK-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.99
Rot. Bonds3

About methyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate

methyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate (PubChem CID 164675405) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate
PubChem CID164675405
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Namemethyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C16H13NO2S/c1-19-16(18)14-10-9-13(15-8-5-11-20-15)17(14)12-6-3-2-4-7-12/h2-11H,1H3
InChIKeyARUAKQBNFZUWTK-UHFFFAOYSA-N
XLogP3.99
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate (CID 164675405) is methyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate is COC(=O)c1ccc(-c2cccs2)n1-c1ccccc1.
What is the InChIKey of methyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate?
The InChIKey is ARUAKQBNFZUWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-19-16(18)14-10-9-13(15-8-5-11-20-15)17(14)12-6-3-2-4-7-12/h2-11H,1H3.
What are the key properties of methyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate?
methyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenyl-5-thiophen-2-ylpyrrole-2-carboxylate is sourced from PubChem (CID 164675405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).