N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C20H22N4O3S — CID 6185398

IUPACN-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c(C)n1C(C)(C)C
InChIInChI=1S/C20H22N4O3S/c1-12-8-15(13(2)23(12)20(3,4)5)11-21-22-19(25)18-10-14-9-16(24(26)27)6-7-17(14)28-18/h6-11H,1-5H3,(H,22,25)/b21-11-
InChIKeyVWCWMOPGWOSQPL-NHDPSOOVSA-N
MW398.49 g/mol
LogP4.75
Rot. Bonds4

About N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 6185398) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID6185398
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c(C)n1C(C)(C)C
InChIInChI=1S/C20H22N4O3S/c1-12-8-15(13(2)23(12)20(3,4)5)11-21-22-19(25)18-10-14-9-16(24(26)27)6-7-17(14)28-18/h6-11H,1-5H3,(H,22,25)/b21-11-
InChIKeyVWCWMOPGWOSQPL-NHDPSOOVSA-N
XLogP4.75
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5201900
methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 6146272
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
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152
N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4996342
N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3495561
N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3428402
N-[(Z)-(2-fluorophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6279718

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 6185398) is N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is Cc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c(C)n1C(C)(C)C.
What is the InChIKey of N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is VWCWMOPGWOSQPL-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12-8-15(13(2)23(12)20(3,4)5)11-21-22-19(25)18-10-14-9-16(24(26)27)6-7-17(14)28-18/h6-11H,1-5H3,(H,22,25)/b21-11-.
What are the key properties of N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6185398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).