ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C20H21N3O4S — CID 4182563

IUPACethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(=O)NN=C(C)c2ccccc2)sc2c1CCC2
InChIInChI=1S/C20H21N3O4S/c1-3-27-20(26)16-14-10-7-11-15(14)28-19(16)21-17(24)18(25)23-22-12(2)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,21,24)(H,23,25)
InChIKeySFUIWPDFXZRPDA-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.89
Rot. Bonds5

About ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4182563) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4182563
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(=O)NN=C(C)c2ccccc2)sc2c1CCC2
InChIInChI=1S/C20H21N3O4S/c1-3-27-20(26)16-14-10-7-11-15(14)28-19(16)21-17(24)18(25)23-22-12(2)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,21,24)(H,23,25)
InChIKeySFUIWPDFXZRPDA-UHFFFAOYSA-N
XLogP2.89
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 135722694
ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5112618
ethyl 2-[[2-[(2E)-2-[1-[4-(2-amino-2-oxoethoxy)phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19661269
ethyl 2-[[2-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19660983
ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19659533
ethyl 2-[[2-[(2E)-2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19658741
ethyl 2-[[2-[2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3680365
ethyl 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5174383
ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5221194
ethyl 2-[[2-[(2E)-2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19659260
ethyl 2-[[2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 6878483
methyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19661168

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4182563) is ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)NN=C(C)c2ccccc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is SFUIWPDFXZRPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-27-20(26)16-14-10-7-11-15(14)28-19(16)21-17(24)18(25)23-22-12(2)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,21,24)(H,23,25).
What are the key properties of ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4182563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).