ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

C20H18ClN3O4S — CID 17308595

IUPACethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)c(C#N)c1C
InChIInChI=1S/C20H18ClN3O4S/c1-3-28-20(27)17-11(2)15(9-22)19(29-17)23-18(26)12-7-16(25)24(10-12)14-6-4-5-13(21)8-14/h4-6,8,12H,3,7,10H2,1-2H3,(H,23,26)
InChIKeyTWVXCFZYQUQJNV-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.75
Rot. Bonds5

About ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 17308595) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID17308595
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Nameethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)c(C#N)c1C
InChIInChI=1S/C20H18ClN3O4S/c1-3-28-20(27)17-11(2)15(9-22)19(29-17)23-18(26)12-7-16(25)24(10-12)14-6-4-5-13(21)8-14/h4-6,8,12H,3,7,10H2,1-2H3,(H,23,26)
InChIKeyTWVXCFZYQUQJNV-UHFFFAOYSA-N
XLogP3.75
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 17308591
ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 43059789
ethyl 4-cyano-3-methyl-5-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 55336727
(3S)-N-(3-chloro-2-methylphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40977091
1-(3-chlorophenyl)-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46585581
1-(3-chlorophenyl)-N-(3,4-diethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46597575
(3R)-N-(4-bromo-2,3-dimethylphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1260387
ethyl 4-[4-[(3-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190636
1-(3-chlorophenyl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 17322003
ethyl 4-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 55575078
(3S)-N-(4-acetamidophenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1090585
1-(3-chlorophenyl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 42953054

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 17308595) is ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)c(C#N)c1C.
What is the InChIKey of ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is TWVXCFZYQUQJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-3-28-20(27)17-11(2)15(9-22)19(29-17)23-18(26)12-7-16(25)24(10-12)14-6-4-5-13(21)8-14/h4-6,8,12H,3,7,10H2,1-2H3,(H,23,26).
What are the key properties of ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 431.90 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 17308595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).