ethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate

C20H20N2O3S — CID 645644

IUPACethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H20N2O3S/c1-2-25-20(24)17-12-18-16(9-11-26-18)22(17)13-19(23)21-10-5-7-14-6-3-4-8-15(14)21/h3-4,6,8-9,11-12H,2,5,7,10,13H2,1H3
InChIKeyNCCBUZSJSBWBSJ-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.86
Rot. Bonds4

About ethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 645644) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID645644
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Nameethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H20N2O3S/c1-2-25-20(24)17-12-18-16(9-11-26-18)22(17)13-19(23)21-10-5-7-14-6-3-4-8-15(14)21/h3-4,6,8-9,11-12H,2,5,7,10,13H2,1H3
InChIKeyNCCBUZSJSBWBSJ-UHFFFAOYSA-N
XLogP3.86
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (CID 645644) is ethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sccc2n1CC(=O)N1CCCc2ccccc21.
What is the InChIKey of ethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is NCCBUZSJSBWBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-2-25-20(24)17-12-18-16(9-11-26-18)22(17)13-19(23)21-10-5-7-14-6-3-4-8-15(14)21/h3-4,6,8-9,11-12H,2,5,7,10,13H2,1H3.
What are the key properties of ethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 645644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).