methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate

C24H20N4O5S — CID 6146272

IUPACmethyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C)cc1
InChIInChI=1S/C24H20N4O5S/c1-14-10-18(15(2)27(14)19-6-4-16(5-7-19)24(30)33-3)13-25-26-23(29)22-12-17-11-20(28(31)32)8-9-21(17)34-22/h4-13H,1-3H3,(H,26,29)/b25-13-
InChIKeyFGTAACYGCADOPU-MXAYSNPKSA-N
MW476.51 g/mol
LogP4.77
Rot. Bonds6

About methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 6146272) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
PubChem CID6146272
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Namemethyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C)cc1
InChIInChI=1S/C24H20N4O5S/c1-14-10-18(15(2)27(14)19-6-4-16(5-7-19)24(30)33-3)13-25-26-23(29)22-12-17-11-20(28(31)32)8-9-21(17)34-22/h4-13H,1-3H3,(H,26,29)/b25-13-
InChIKeyFGTAACYGCADOPU-MXAYSNPKSA-N
XLogP4.77
TPSA115.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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'}

Analyze methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate 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

N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3328146
N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5181889
N-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3455564
N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3495561
N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4996342
N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3285582
N-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4313406
N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5201900
N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6185398
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974
3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126061694
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate (CID 6146272) is methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The InChIKey is FGTAACYGCADOPU-MXAYSNPKSA-N. The full InChI is InChI=1S/C24H20N4O5S/c1-14-10-18(15(2)27(14)19-6-4-16(5-7-19)24(30)33-3)13-25-26-23(29)22-12-17-11-20(28(31)32)8-9-21(17)34-22/h4-13H,1-3H3,(H,26,29)/b25-13-.
What are the key properties of methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 476.51 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 6146272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).