ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate

C20H20N2O5S — CID 646127

IUPACethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C)cc2n1CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N2O5S/c1-3-25-20(24)15-10-18-14(8-12(2)28-18)22(15)11-19(23)21-13-4-5-16-17(9-13)27-7-6-26-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,23)
InChIKeyJTFKMROFPJMURU-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.60
Rot. Bonds5

About ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 646127) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID646127
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C)cc2n1CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N2O5S/c1-3-25-20(24)15-10-18-14(8-12(2)28-18)22(15)11-19(23)21-13-4-5-16-17(9-13)27-7-6-26-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,23)
InChIKeyJTFKMROFPJMURU-UHFFFAOYSA-N
XLogP3.60
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate with MolForge

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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-[(3,4-Dimethoxy-phenylcarbamoyl)-methyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 645798
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 654316
4-[(4-Methoxy-phenylcarbamoyl)-methyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 1438858
4-(4-Fluoro-benzyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
CID 3225382
2,4-Dimethyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid [(furan-2-ylmethyl)-carbamoyl]-methyl ester
CID 3228588

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate (CID 646127) is ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sc(C)cc2n1CC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is JTFKMROFPJMURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-3-25-20(24)15-10-18-14(8-12(2)28-18)22(15)11-19(23)21-13-4-5-16-17(9-13)27-7-6-26-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,23).
What are the key properties of ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 646127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).