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

C21H21N3O4S — CID 17308591

IUPACethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)c(C#N)c1C
InChIInChI=1S/C21H21N3O4S/c1-4-28-21(27)18-13(3)16(10-22)20(29-18)23-19(26)14-9-17(25)24(11-14)15-7-5-6-12(2)8-15/h5-8,14H,4,9,11H2,1-3H3,(H,23,26)
InChIKeyLMJAQWRZXAJBSC-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.40
Rot. Bonds5

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

ethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 17308591) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate
PubChem CID17308591
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Nameethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)c(C#N)c1C
InChIInChI=1S/C21H21N3O4S/c1-4-28-21(27)18-13(3)16(10-22)20(29-18)23-19(26)14-9-17(25)24(11-14)15-7-5-6-12(2)8-15/h5-8,14H,4,9,11H2,1-3H3,(H,23,26)
InChIKeyLMJAQWRZXAJBSC-UHFFFAOYSA-N
XLogP3.40
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-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-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 55336727
ethyl 2-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 43059789
(3S)-N-(4-cyanophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892565
(3S)-N-(3,5-dimethylphenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017598
ethyl 4-acetyl-5-methyl-2-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]furan-3-carboxylate
CID 17308546
1-(3-methylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17120633
ethyl 4-[4-[(3-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190636
(3R)-N-methyl-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892198
(3S)-N-(4-butoxyphenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529153
ethyl 4-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 113185977
1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120547

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate (CID 17308591) is ethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is LMJAQWRZXAJBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-4-28-21(27)18-13(3)16(10-22)20(29-18)23-19(26)14-9-17(25)24(11-14)15-7-5-6-12(2)8-15/h5-8,14H,4,9,11H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 17308591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).