tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate

C13H15NO2S — CID 15851801

IUPACtert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1cccs1
InChIInChI=1S/C13H15NO2S/c1-13(2,3)16-12(15)14-8-4-6-10(14)11-7-5-9-17-11/h4-9H,1-3H3
InChIKeyMDIHSTZFNSPRTD-UHFFFAOYSA-N
MW249.34 g/mol
LogP4.00
Rot. Bonds1

About tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate

tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate (PubChem CID 15851801) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate
PubChem CID15851801
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Nametert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1cccs1
InChIInChI=1S/C13H15NO2S/c1-13(2,3)16-12(15)14-8-4-6-10(14)11-7-5-9-17-11/h4-9H,1-3H3
InChIKeyMDIHSTZFNSPRTD-UHFFFAOYSA-N
XLogP4.00
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
CID 10499010
tert-butyl 2-naphthalen-1-ylpyrrole-1-carboxylate
CID 15851800
tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate
CID 22461192
tert-butyl 2-thiophen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 135061190
tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate
CID 102151559
tert-butyl 3-prop-1-en-2-yl-5-thiophen-2-yl-2-trimethylsilylpyrrole-1-carboxylate
CID 102328142
tert-butyl 2-(1-hydroxy-2-trimethylsilylethyl)pyrrole-1-carboxylate
CID 53242898
tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
CID 58902477
tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate
CID 66712404
tert-butyl 2-benzoylpyrrole-1-carboxylate
CID 12679450
tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
CID 102376749
tert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate
CID 59632233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate (CID 15851801) is tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1-c1cccs1.
What is the InChIKey of tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate?
The InChIKey is MDIHSTZFNSPRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-13(2,3)16-12(15)14-8-4-6-10(14)11-7-5-9-17-11/h4-9H,1-3H3.
What are the key properties of tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate?
tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate has a molecular weight of 249.34 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate is sourced from PubChem (CID 15851801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).