diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate

C22H24N2O6S — CID 43009712

IUPACdiethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc(C(=O)OCC)c1
InChIInChI=1S/C22H24N2O6S/c1-3-29-21(27)14-11-15(22(28)30-4-2)13-16(12-14)23-19(25)17-7-5-9-24(17)20(26)18-8-6-10-31-18/h6,8,10-13,17H,3-5,7,9H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyJLSXUBYAJAUHIY-KRWDZBQOSA-N
MW444.51 g/mol
LogP3.34
Rot. Bonds7

About diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate

diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 43009712) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID43009712
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Namediethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc(C(=O)OCC)c1
InChIInChI=1S/C22H24N2O6S/c1-3-29-21(27)14-11-15(22(28)30-4-2)13-16(12-14)23-19(25)17-7-5-9-24(17)20(26)18-8-6-10-31-18/h6,8,10-13,17H,3-5,7,9H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyJLSXUBYAJAUHIY-KRWDZBQOSA-N
XLogP3.34
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 5-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46563548
methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 9323125
N-(3,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17406462
ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate
CID 55929773
(2S)-N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 1203465
N-[3-(methylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 112767377
N-(2,3-dihydro-1H-inden-5-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42908057
N-(3-fluoro-4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51159772
ethyl 4-[[3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate
CID 166597024
N-[4-(propanoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78887255
(2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55939965
N-(4-acetamidophenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 18225954

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate (CID 43009712) is diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is JLSXUBYAJAUHIY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-3-29-21(27)14-11-15(22(28)30-4-2)13-16(12-14)23-19(25)17-7-5-9-24(17)20(26)18-8-6-10-31-18/h6,8,10-13,17H,3-5,7,9H2,1-2H3,(H,23,25)/t17-/m0/s1.
What are the key properties of diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 444.51 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 43009712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).