[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C21H24N2O4S — CID 8954270

IUPAC[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@H]1CCc2sc(C(=O)O[C@H](C)C(=O)NNC(=O)c3ccccc3)cc2C1
InChIInChI=1S/C21H24N2O4S/c1-3-14-9-10-17-16(11-14)12-18(28-17)21(26)27-13(2)19(24)22-23-20(25)15-7-5-4-6-8-15/h4-8,12-14H,3,9-11H2,1-2H3,(H,22,24)(H,23,25)/t13-,14+/m1/s1
InChIKeyCLDQFSCZDWJGJC-KGLIPLIRSA-N
MW400.50 g/mol
LogP3.27
Rot. Bonds5

About [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 8954270) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID8954270
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@H]1CCc2sc(C(=O)O[C@H](C)C(=O)NNC(=O)c3ccccc3)cc2C1
InChIInChI=1S/C21H24N2O4S/c1-3-14-9-10-17-16(11-14)12-18(28-17)21(26)27-13(2)19(24)22-23-20(25)15-7-5-4-6-8-15/h4-8,12-14H,3,9-11H2,1-2H3,(H,22,24)(H,23,25)/t13-,14+/m1/s1
InChIKeyCLDQFSCZDWJGJC-KGLIPLIRSA-N
XLogP3.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-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

Related Compounds

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8951209
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8951150
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363668
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16514399
[2-[2-(4-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 41185556
[1-[2-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 42910370
(5S)-N-benzhydryl-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7930963
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402201
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8951122
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 135782839
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984876
[2-(tert-butylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2668453

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 8954270) is [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC[C@H]1CCc2sc(C(=O)O[C@H](C)C(=O)NNC(=O)c3ccccc3)cc2C1.
What is the InChIKey of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is CLDQFSCZDWJGJC-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-14-9-10-17-16(11-14)12-18(28-17)21(26)27-13(2)19(24)22-23-20(25)15-7-5-4-6-8-15/h4-8,12-14H,3,9-11H2,1-2H3,(H,22,24)(H,23,25)/t13-,14+/m1/s1.
What are the key properties of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8954270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).