dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate

C20H22N2O5S — CID 9446511

IUPACdimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCC[C@@H]2c2cccs2)c1
InChIInChI=1S/C20H22N2O5S/c1-26-19(24)13-7-8-14(20(25)27-2)15(11-13)21-18(23)12-22-9-3-5-16(22)17-6-4-10-28-17/h4,6-8,10-11,16H,3,5,9,12H2,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyGTKONEZDWRNDTD-MRXNPFEDSA-N
MW402.47 g/mol
LogP3.10
Rot. Bonds6

About dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 9446511) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID9446511
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namedimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCC[C@@H]2c2cccs2)c1
InChIInChI=1S/C20H22N2O5S/c1-26-19(24)13-7-8-14(20(25)27-2)15(11-13)21-18(23)12-22-9-3-5-16(22)17-6-4-10-28-17/h4,6-8,10-11,16H,3,5,9,12H2,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyGTKONEZDWRNDTD-MRXNPFEDSA-N
XLogP3.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 11931078
N-(2-methoxyphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17436135
N-(2,4-dimethoxyphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17415661
N-(2,4-dimethoxyphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446731
N-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide
CID 41187714
dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 9446510
N-(2,3-dimethylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446369
N-(2-bromo-4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446623
N-(2-methoxy-5-methylphenyl)-2-[[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]amino]acetamide
CID 17455731
N-(2,6-dimethylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446407
N-(4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446431
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 18088059

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate (CID 9446511) is dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCC[C@@H]2c2cccs2)c1.
What is the InChIKey of dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is GTKONEZDWRNDTD-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-26-19(24)13-7-8-14(20(25)27-2)15(11-13)21-18(23)12-22-9-3-5-16(22)17-6-4-10-28-17/h4,6-8,10-11,16H,3,5,9,12H2,1-2H3,(H,21,23)/t16-/m1/s1.
What are the key properties of dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 402.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 9446511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).