[2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C23H19N3O7S — CID 4671805

IUPAC[2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(=O)NN=Cc2ccccc2OC(=O)c2ccco2)sc2c1CCC2
InChIInChI=1S/C23H19N3O7S/c1-31-23(30)18-14-7-4-10-17(14)34-21(18)25-19(27)20(28)26-24-12-13-6-2-3-8-15(13)33-22(29)16-9-5-11-32-16/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,25,27)(H,26,28)
InChIKeyXKAQCVOWGHLESB-UHFFFAOYSA-N
MW481.49 g/mol
LogP2.92
Rot. Bonds6

About [2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 4671805) has the molecular formula C23H19N3O7S and a molecular weight of 481.49 g/mol. Its IUPAC name is [2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID4671805
Molecular FormulaC23H19N3O7S
Molecular Weight481.49 g/mol
Exact Mass481.09
IUPAC Name[2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(=O)NN=Cc2ccccc2OC(=O)c2ccco2)sc2c1CCC2
InChIInChI=1S/C23H19N3O7S/c1-31-23(30)18-14-7-4-10-17(14)34-21(18)25-19(27)20(28)26-24-12-13-6-2-3-8-15(13)33-22(29)16-9-5-11-32-16/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,25,27)(H,26,28)
InChIKeyXKAQCVOWGHLESB-UHFFFAOYSA-N
XLogP2.92
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-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

methyl 2-[[2-[(2E)-2-[[2-(2-chlorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17387917
methyl 2-[[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135554191
methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19661418
[4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 19661457
methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726573
ethyl 2-[[2-[(2E)-2-[[2-(2-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19661782
methyl 2-[[2-oxo-2-[2-(2-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3328491
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135635886
methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6391154
methyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3366032
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

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 4671805) is [2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is COC(=O)c1c(NC(=O)C(=O)NN=Cc2ccccc2OC(=O)c2ccco2)sc2c1CCC2.
What is the InChIKey of [2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is XKAQCVOWGHLESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O7S/c1-31-23(30)18-14-7-4-10-17(14)34-21(18)25-19(27)20(28)26-24-12-13-6-2-3-8-15(13)33-22(29)16-9-5-11-32-16/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,25,27)(H,26,28).
What are the key properties of [2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 481.49 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 4671805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).