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

C19H20N2O5S — CID 651986

IUPACethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C19H20N2O5S/c1-4-26-19(23)15-10-17-14(7-8-27-17)21(15)11-18(22)20-13-6-5-12(24-2)9-16(13)25-3/h5-10H,4,11H2,1-3H3,(H,20,22)
InChIKeyDRIRBTLYNFBGJY-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.54
Rot. Bonds7

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

ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 651986) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID651986
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Nameethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C19H20N2O5S/c1-4-26-19(23)15-10-17-14(7-8-27-17)21(15)11-18(22)20-13-6-5-12(24-2)9-16(13)25-3/h5-10H,4,11H2,1-3H3,(H,20,22)
InChIKeyDRIRBTLYNFBGJY-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
4-methyl-N-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 118913654
4-methyl-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 118913656
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (1,1-dimethyl-propylcarbamoyl)-(4-methoxy-phenyl)-methyl ester
CID 645010
4-[(3,4-Dimethoxy-phenylcarbamoyl)-methyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 645798
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-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid [(furan-2-ylmethyl)-carbamoyl]-methyl ester
CID 654576
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid 1-[(furan-2-ylmethyl)-carbamoyl]-ethyl ester
CID 656050
Ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 1438858
[4-(2-Methoxyphenyl)piperazin-1-yl]-(4-methylthieno[3,2-b]pyrrol-5-yl)methanone
CID 3225224
N-[(2,4-dimethoxyphenyl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 3225333

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (CID 651986) is ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)cc1OC.
What is the InChIKey of ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is DRIRBTLYNFBGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-4-26-19(23)15-10-17-14(7-8-27-17)21(15)11-18(22)20-13-6-5-12(24-2)9-16(13)25-3/h5-10H,4,11H2,1-3H3,(H,20,22).
What are the key properties of ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(2,4-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-(2,4-dimethoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 651986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).