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

C21H21N3O4S — CID 8867848

IUPAC[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
SMILESCc1sc(-n2cccc2)c(C(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1C
InChIInChI=1S/C21H21N3O4S/c1-13-15(3)29-20(24-11-7-8-12-24)17(13)21(27)28-14(2)18(25)22-23-19(26)16-9-5-4-6-10-16/h4-12,14H,1-3H3,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyIIHGLFSAMNADFL-AWEZNQCLSA-N
MW411.48 g/mol
LogP3.16
Rot. Bonds5

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

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate (PubChem CID 8867848) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
PubChem CID8867848
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
SMILESCc1sc(-n2cccc2)c(C(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1C
InChIInChI=1S/C21H21N3O4S/c1-13-15(3)29-20(24-11-7-8-12-24)17(13)21(27)28-14(2)18(25)22-23-19(26)16-9-5-4-6-10-16/h4-12,14H,1-3H3,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyIIHGLFSAMNADFL-AWEZNQCLSA-N
XLogP3.16
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-1-(2-benzoylhydrazinyl)-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

[1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
CID 55368682
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 9059282
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 8872704
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 8863407
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 8939932
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8868567
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618352
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 8864345
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 8940397
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 9064395
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 8860466
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] furan-2-carboxylate
CID 8862579

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate (CID 8867848) is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The canonical SMILES for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate is Cc1sc(-n2cccc2)c(C(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1C.
What is the InChIKey of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The InChIKey is IIHGLFSAMNADFL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-15(3)29-20(24-11-7-8-12-24)17(13)21(27)28-14(2)18(25)22-23-19(26)16-9-5-4-6-10-16/h4-12,14H,1-3H3,(H,22,25)(H,23,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate is sourced from PubChem (CID 8867848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).