methyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C27H25N3O7S — CID 19658671

IUPACmethyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccccc2OC(=O)c2ccc(OC)cc2)sc2c1CCC2
InChIInChI=1S/C27H25N3O7S/c1-15(18-7-4-5-9-20(18)37-26(33)16-11-13-17(35-2)14-12-16)29-30-24(32)23(31)28-25-22(27(34)36-3)19-8-6-10-21(19)38-25/h4-5,7,9,11-14H,6,8,10H2,1-3H3,(H,28,31)(H,30,32)/b29-15+
InChIKeyDAIJFFCKFDYOKX-WKULSOCRSA-N
MW535.58 g/mol
LogP3.73
Rot. Bonds7

About methyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19658671) has the molecular formula C27H25N3O7S and a molecular weight of 535.58 g/mol. Its IUPAC name is methyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID19658671
Molecular FormulaC27H25N3O7S
Molecular Weight535.58 g/mol
Exact Mass535.14
IUPAC Namemethyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccccc2OC(=O)c2ccc(OC)cc2)sc2c1CCC2
InChIInChI=1S/C27H25N3O7S/c1-15(18-7-4-5-9-20(18)37-26(33)16-11-13-17(35-2)14-12-16)29-30-24(32)23(31)28-25-22(27(34)36-3)19-8-6-10-21(19)38-25/h4-5,7,9,11-14H,6,8,10H2,1-3H3,(H,28,31)(H,30,32)/b29-15+
InChIKeyDAIJFFCKFDYOKX-WKULSOCRSA-N
XLogP3.73
TPSA132.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 53.73
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'}

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Related Compounds

methyl 2-[[2-[2-[1-[2-(3-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5108358
methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19660024
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
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
methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4615611
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-[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
methyl 2-[[2-[(2E)-2-[1-[4-(4-nitrobenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19659576
methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19661797
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-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5112618

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19658671) is methyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccccc2OC(=O)c2ccc(OC)cc2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is DAIJFFCKFDYOKX-WKULSOCRSA-N. The full InChI is InChI=1S/C27H25N3O7S/c1-15(18-7-4-5-9-20(18)37-26(33)16-11-13-17(35-2)14-12-16)29-30-24(32)23(31)28-25-22(27(34)36-3)19-8-6-10-21(19)38-25/h4-5,7,9,11-14H,6,8,10H2,1-3H3,(H,28,31)(H,30,32)/b29-15+.
What are the key properties of methyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 535.58 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2E)-2-[1-[2-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19658671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).