N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C26H26N4O3S — CID 3495561

IUPACN-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCCCCc1ccc(-n2c(C)cc(C=NNC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C)cc1
InChIInChI=1S/C26H26N4O3S/c1-4-5-6-19-7-9-22(10-8-19)29-17(2)13-21(18(29)3)16-27-28-26(31)25-15-20-14-23(30(32)33)11-12-24(20)34-25/h7-16H,4-6H2,1-3H3,(H,28,31)
InChIKeyQIGXKJMBGDYYTK-UHFFFAOYSA-N
MW474.59 g/mol
LogP6.32
Rot. Bonds8

About N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 3495561) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID3495561
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC NameN-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCCCCc1ccc(-n2c(C)cc(C=NNC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C)cc1
InChIInChI=1S/C26H26N4O3S/c1-4-5-6-19-7-9-22(10-8-19)29-17(2)13-21(18(29)3)16-27-28-26(31)25-15-20-14-23(30(32)33)11-12-24(20)34-25/h7-16H,4-6H2,1-3H3,(H,28,31)
InChIKeyQIGXKJMBGDYYTK-UHFFFAOYSA-N
XLogP6.32
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide 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-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5181889
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3328146
methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 6146272
N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4996342
N-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3455564
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
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152
N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3414737
N-[(Z)-(2-fluorophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6279718

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 3495561) is N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is CCCCc1ccc(-n2c(C)cc(C=NNC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C)cc1.
What is the InChIKey of N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is QIGXKJMBGDYYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-4-5-6-19-7-9-22(10-8-19)29-17(2)13-21(18(29)3)16-27-28-26(31)25-15-20-14-23(30(32)33)11-12-24(20)34-25/h7-16H,4-6H2,1-3H3,(H,28,31).
What are the key properties of N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3495561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).