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

C26H22N4O8S — CID 19659576

IUPACmethyl 2-[[2-[(2E)-2-[1-[4-(4-nitrobenzoyl)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)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)sc2c1CCC2
InChIInChI=1S/C26H22N4O8S/c1-14(15-8-12-18(13-9-15)38-25(33)16-6-10-17(11-7-16)30(35)36)28-29-23(32)22(31)27-24-21(26(34)37-2)19-4-3-5-20(19)39-24/h6-13H,3-5H2,1-2H3,(H,27,31)(H,29,32)/b28-14+
InChIKeyHJVBJBMOPYPULS-CCVNUDIWSA-N
MW550.55 g/mol
LogP3.63
Rot. Bonds7

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

methyl 2-[[2-[(2E)-2-[1-[4-(4-nitrobenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19659576) has the molecular formula C26H22N4O8S and a molecular weight of 550.55 g/mol. Its IUPAC name is methyl 2-[[2-[(2E)-2-[1-[4-(4-nitrobenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2E)-2-[1-[4-(4-nitrobenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID19659576
Molecular FormulaC26H22N4O8S
Molecular Weight550.55 g/mol
Exact Mass550.12
IUPAC Namemethyl 2-[[2-[(2E)-2-[1-[4-(4-nitrobenzoyl)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)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)sc2c1CCC2
InChIInChI=1S/C26H22N4O8S/c1-14(15-8-12-18(13-9-15)38-25(33)16-6-10-17(11-7-16)30(35)36)28-29-23(32)22(31)27-24-21(26(34)37-2)19-4-3-5-20(19)39-24/h6-13H,3-5H2,1-2H3,(H,27,31)(H,29,32)/b28-14+
InChIKeyHJVBJBMOPYPULS-CCVNUDIWSA-N
XLogP3.63
TPSA166.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(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-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19661418
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
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
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
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
methyl 2-[(4-nitrophenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299758
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
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-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4182563
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577063

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2E)-2-[1-[4-(4-nitrobenzoyl)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-[4-(4-nitrobenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19659576) is methyl 2-[[2-[(2E)-2-[1-[4-(4-nitrobenzoyl)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-[4-(4-nitrobenzoyl)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-[4-(4-nitrobenzoyl)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)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-[(2E)-2-[1-[4-(4-nitrobenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is HJVBJBMOPYPULS-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H22N4O8S/c1-14(15-8-12-18(13-9-15)38-25(33)16-6-10-17(11-7-16)30(35)36)28-29-23(32)22(31)27-24-21(26(34)37-2)19-4-3-5-20(19)39-24/h6-13H,3-5H2,1-2H3,(H,27,31)(H,29,32)/b28-14+.
What are the key properties of methyl 2-[[2-[(2E)-2-[1-[4-(4-nitrobenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[(2E)-2-[1-[4-(4-nitrobenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 550.55 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2E)-2-[1-[4-(4-nitrobenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19659576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).