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

C22H17ClN4O3S — CID 5201900

IUPACN-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C22H17ClN4O3S/c1-13-9-16(14(2)26(13)19-6-4-3-5-18(19)23)12-24-25-22(28)21-11-15-10-17(27(29)30)7-8-20(15)31-21/h3-12H,1-2H3,(H,25,28)
InChIKeyVWKVGEPJQFCMLP-UHFFFAOYSA-N
MW452.92 g/mol
LogP5.63
Rot. Bonds5

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

N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 5201900) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID5201900
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC NameN-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C22H17ClN4O3S/c1-13-9-16(14(2)26(13)19-6-4-3-5-18(19)23)12-24-25-22(28)21-11-15-10-17(27(29)30)7-8-20(15)31-21/h3-12H,1-2H3,(H,25,28)
InChIKeyVWKVGEPJQFCMLP-UHFFFAOYSA-N
XLogP5.63
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.63
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'}

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Related Compounds

N-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4313406
N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3285582
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3328146
N-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3455564
N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5181889
methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 6146272
N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6185398
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-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 3306274
N-[(Z)-(2-fluorophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6279718
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4215003

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 5201900) is N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is Cc1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c(C)n1-c1ccccc1Cl.
What is the InChIKey of N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is VWKVGEPJQFCMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c1-13-9-16(14(2)26(13)19-6-4-3-5-18(19)23)12-24-25-22(28)21-11-15-10-17(27(29)30)7-8-20(15)31-21/h3-12H,1-2H3,(H,25,28).
What are the key properties of N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 452.92 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5201900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).