ethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate

C19H20N2O5S — CID 645798

IUPACethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H20N2O5S/c1-4-26-19(23)14-10-17-13(7-8-27-17)21(14)11-18(22)20-12-5-6-15(24-2)16(9-12)25-3/h5-10H,4,11H2,1-3H3,(H,20,22)
InChIKeyOZOLYLCGICSFNC-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.54
Rot. Bonds7

About ethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 645798) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID645798
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Nameethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H20N2O5S/c1-4-26-19(23)14-10-17-13(7-8-27-17)21(14)11-18(22)20-12-5-6-15(24-2)16(9-12)25-3/h5-10H,4,11H2,1-3H3,(H,20,22)
InChIKeyOZOLYLCGICSFNC-UHFFFAOYSA-N
XLogP3.54
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl trans-4-(4-(2-(ethyl(3-methoxyphenyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxylate (26)
CID 124155062
N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 3241707
N-[2-(3,4-diethoxyphenyl)ethyl]-4-ethyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 9550375
N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
CID 46916308
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(phenylmethyl)-5-thieno[3,2-b]pyrrolecarboxamide
CID 46916320
4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789732
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (1,1-dimethyl-propylcarbamoyl)-(4-methoxy-phenyl)-methyl ester
CID 645010
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid 1-[(benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-ethyl ester
CID 645526
4-[(2,3-Dihydro-benzo[1,4]dioxin-6-ylcarbamoyl)-methyl]-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 646127
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (3,5-dimethoxy-phenyl)-amide
CID 649345
4-[2-(2,4-Dimethoxyanilino)-2-oxoethyl]-5-thieno[3,2-b]pyrrolecarboxylic acid ethyl ester
CID 651986
N-(1,3-benzodioxol-5-yl)-4-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 653902

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (CID 645798) is ethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is OZOLYLCGICSFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-4-26-19(23)14-10-17-13(7-8-27-17)21(14)11-18(22)20-12-5-6-15(24-2)16(9-12)25-3/h5-10H,4,11H2,1-3H3,(H,20,22).
What are the key properties of ethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 645798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).