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

C22H23N3O4S — CID 55336727

IUPACethyl 4-cyano-3-methyl-5-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)c(C#N)c1C
InChIInChI=1S/C22H23N3O4S/c1-4-29-22(28)19-14(3)17(10-23)21(30-19)24-20(27)16-9-18(26)25(12-16)11-15-7-5-13(2)6-8-15/h5-8,16H,4,9,11-12H2,1-3H3,(H,24,27)
InChIKeyFILOETNDLCQLEY-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.40
Rot. Bonds6

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

ethyl 4-cyano-3-methyl-5-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 55336727) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate
PubChem CID55336727
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameethyl 4-cyano-3-methyl-5-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)c(C#N)c1C
InChIInChI=1S/C22H23N3O4S/c1-4-29-22(28)19-14(3)17(10-23)21(30-19)24-20(27)16-9-18(26)25(12-16)11-15-7-5-13(2)6-8-15/h5-8,16H,4,9,11-12H2,1-3H3,(H,24,27)
InChIKeyFILOETNDLCQLEY-UHFFFAOYSA-N
XLogP3.40
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate (CID 55336727) is ethyl 4-cyano-3-methyl-5-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is FILOETNDLCQLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-4-29-22(28)19-14(3)17(10-23)21(30-19)24-20(27)16-9-18(26)25(12-16)11-15-7-5-13(2)6-8-15/h5-8,16H,4,9,11-12H2,1-3H3,(H,24,27).
What are the key properties of ethyl 4-cyano-3-methyl-5-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.40, 6 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-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55336727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).