ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C21H22ClN3O5S — CID 43059789

IUPACethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)sc(C(=O)NC)c1C
InChIInChI=1S/C21H22ClN3O5S/c1-4-30-21(29)16-11(2)17(19(28)23-3)31-20(16)24-18(27)12-8-15(26)25(10-12)14-7-5-6-13(22)9-14/h5-7,9,12H,4,8,10H2,1-3H3,(H,23,28)(H,24,27)
InChIKeySVJHMQCKQCKDRH-UHFFFAOYSA-N
MW463.94 g/mol
LogP3.24
Rot. Bonds6

About ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 43059789) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID43059789
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Nameethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)sc(C(=O)NC)c1C
InChIInChI=1S/C21H22ClN3O5S/c1-4-30-21(29)16-11(2)17(19(28)23-3)31-20(16)24-18(27)12-8-15(26)25(10-12)14-7-5-6-13(22)9-14/h5-7,9,12H,4,8,10H2,1-3H3,(H,23,28)(H,24,27)
InChIKeySVJHMQCKQCKDRH-UHFFFAOYSA-N
XLogP3.24
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 17308595
ethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 17308591
(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
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
(3S)-N-(4-butoxyphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529015
ethyl 4-acetyl-5-methyl-2-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]furan-3-carboxylate
CID 17308546
1-(3-chlorophenyl)-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55820288

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 43059789) is ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is SVJHMQCKQCKDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-4-30-21(29)16-11(2)17(19(28)23-3)31-20(16)24-18(27)12-8-15(26)25(10-12)14-7-5-6-13(22)9-14/h5-7,9,12H,4,8,10H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 463.94 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 43059789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).