ethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate

C20H22N2O3S — CID 650749

IUPACethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C)cc2n1CC(=O)NCCc1ccccc1
InChIInChI=1S/C20H22N2O3S/c1-3-25-20(24)17-12-18-16(11-14(2)26-18)22(17)13-19(23)21-10-9-15-7-5-4-6-8-15/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,21,23)
InChIKeyLHIUGLBENAPLCU-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.55
Rot. Bonds7

About ethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate

ethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 650749) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is ethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID650749
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Nameethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C)cc2n1CC(=O)NCCc1ccccc1
InChIInChI=1S/C20H22N2O3S/c1-3-25-20(24)17-12-18-16(11-14(2)26-18)22(17)13-19(23)21-10-9-15-7-5-4-6-8-15/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,21,23)
InChIKeyLHIUGLBENAPLCU-UHFFFAOYSA-N
XLogP3.55
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate (CID 650749) is ethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sc(C)cc2n1CC(=O)NCCc1ccccc1.
What is the InChIKey of ethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is LHIUGLBENAPLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-25-20(24)17-12-18-16(11-14(2)26-18)22(17)13-19(23)21-10-9-15-7-5-4-6-8-15/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,21,23).
What are the key properties of ethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 650749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).