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

C23H26N4O6S — CID 19661269

IUPACethyl 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
SMILESCCOC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccc(OCC(N)=O)cc2)sc2c1CCCC2
InChIInChI=1S/C23H26N4O6S/c1-3-32-23(31)19-16-6-4-5-7-17(16)34-22(19)25-20(29)21(30)27-26-13(2)14-8-10-15(11-9-14)33-12-18(24)28/h8-11H,3-7,12H2,1-2H3,(H2,24,28)(H,25,29)(H,27,30)/b26-13+
InChIKeyILKJFRJIKFEKDG-LGJNPRDNSA-N
MW486.55 g/mol
LogP2.15
Rot. Bonds8

About 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

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 (PubChem CID 19661269) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID19661269
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccc(OCC(N)=O)cc2)sc2c1CCCC2
InChIInChI=1S/C23H26N4O6S/c1-3-32-23(31)19-16-6-4-5-7-17(16)34-22(19)25-20(29)21(30)27-26-13(2)14-8-10-15(11-9-14)33-12-18(24)28/h8-11H,3-7,12H2,1-2H3,(H2,24,28)(H,25,29)(H,27,30)/b26-13+
InChIKeyILKJFRJIKFEKDG-LGJNPRDNSA-N
XLogP2.15
TPSA149.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4182563
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-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19658741
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-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5112618
methyl 2-[[2-[2-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4671660
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-[(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-[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-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccc(OCC(N)=O)cc2)sc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is ILKJFRJIKFEKDG-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-3-32-23(31)19-16-6-4-5-7-17(16)34-22(19)25-20(29)21(30)27-26-13(2)14-8-10-15(11-9-14)33-12-18(24)28/h8-11H,3-7,12H2,1-2H3,(H2,24,28)(H,25,29)(H,27,30)/b26-13+.
What are the key properties of 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?
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 has a molecular weight of 486.55 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19661269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).