ethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C27H27N3O5S — CID 19659841

IUPACethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OCc3ccc(C)cc3)c2)sc2c1CCC2
InChIInChI=1S/C27H27N3O5S/c1-3-34-27(33)23-21-8-5-9-22(21)36-26(23)29-24(31)25(32)30-28-15-19-6-4-7-20(14-19)35-16-18-12-10-17(2)11-13-18/h4,6-7,10-15H,3,5,8-9,16H2,1-2H3,(H,29,31)(H,30,32)/b28-15+
InChIKeyGFTUWRDNOSDCHZ-RWPZCVJISA-N
MW505.60 g/mol
LogP4.39
Rot. Bonds8

About ethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19659841) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is ethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID19659841
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Nameethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OCc3ccc(C)cc3)c2)sc2c1CCC2
InChIInChI=1S/C27H27N3O5S/c1-3-34-27(33)23-21-8-5-9-22(21)36-26(23)29-24(31)25(32)30-28-15-19-6-4-7-20(14-19)35-16-18-12-10-17(2)11-13-18/h4,6-7,10-15H,3,5,8-9,16H2,1-2H3,(H,29,31)(H,30,32)/b28-15+
InChIKeyGFTUWRDNOSDCHZ-RWPZCVJISA-N
XLogP4.39
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2Z)-2-[(4-methylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6023081
methyl 2-[[2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5240660
ethyl 2-[[2-[2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3319166
ethyl 2-[[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4115647
ethyl 2-[[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3683369
methyl 2-[[2-[(2E)-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19660442
ethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3617430
ethyl 2-[[2-[(2E)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6050126
ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19659443
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-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6108090
ethyl 2-[[2-[2-[(3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5206829

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19659841) is ethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OCc3ccc(C)cc3)c2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is GFTUWRDNOSDCHZ-RWPZCVJISA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-3-34-27(33)23-21-8-5-9-22(21)36-26(23)29-24(31)25(32)30-28-15-19-6-4-7-20(14-19)35-16-18-12-10-17(2)11-13-18/h4,6-7,10-15H,3,5,8-9,16H2,1-2H3,(H,29,31)(H,30,32)/b28-15+.
What are the key properties of ethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19659841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).