[1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate

C21H22N2O3S — CID 55368682

IUPAC[1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
SMILESCc1ccccc1NC(=O)C(C)OC(=O)c1c(-n2cccc2)sc(C)c1C
InChIInChI=1S/C21H22N2O3S/c1-13-9-5-6-10-17(13)22-19(24)15(3)26-21(25)18-14(2)16(4)27-20(18)23-11-7-8-12-23/h5-12,15H,1-4H3,(H,22,24)
InChIKeyVENWWVAGONXMJU-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.65
Rot. Bonds5

About [1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate

[1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate (PubChem CID 55368682) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate.

Molecular Properties

Compound Name[1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
PubChem CID55368682
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
SMILESCc1ccccc1NC(=O)C(C)OC(=O)c1c(-n2cccc2)sc(C)c1C
InChIInChI=1S/C21H22N2O3S/c1-13-9-5-6-10-17(13)22-19(24)15(3)26-21(25)18-14(2)16(4)27-20(18)23-11-7-8-12-23/h5-12,15H,1-4H3,(H,22,24)
InChIKeyVENWWVAGONXMJU-UHFFFAOYSA-N
XLogP4.65
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
CID 8867848
[1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
CID 18123221
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291596
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 23773852
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597654
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383000
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660296
[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391717
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 46617014
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 31278107
2-acetamido-4,5-dimethyl-N-(2-methylphenyl)thiophene-3-carboxamide
CID 23739793
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
CID 55393138

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate (CID 55368682) is [1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate.
What is the SMILES notation for [1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The canonical SMILES for [1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate is Cc1ccccc1NC(=O)C(C)OC(=O)c1c(-n2cccc2)sc(C)c1C.
What is the InChIKey of [1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The InChIKey is VENWWVAGONXMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-9-5-6-10-17(13)22-19(24)15(3)26-21(25)18-14(2)16(4)27-20(18)23-11-7-8-12-23/h5-12,15H,1-4H3,(H,22,24).
What are the key properties of [1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
[1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate is sourced from PubChem (CID 55368682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).