N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C17H12N4O5S — CID 3428402

IUPACN-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12N4O5S/c1-10-2-3-11(6-14(10)21(25)26)9-18-19-17(22)16-8-12-7-13(20(23)24)4-5-15(12)27-16/h2-9H,1H3,(H,19,22)
InChIKeyWZKNXKNKZNQVKB-UHFFFAOYSA-N
MW384.37 g/mol
LogP3.79
Rot. Bonds5

About N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 3428402) has the molecular formula C17H12N4O5S and a molecular weight of 384.37 g/mol. Its IUPAC name is N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID3428402
Molecular FormulaC17H12N4O5S
Molecular Weight384.37 g/mol
Exact Mass384.05
IUPAC NameN-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12N4O5S/c1-10-2-3-11(6-14(10)21(25)26)9-18-19-17(22)16-8-12-7-13(20(23)24)4-5-15(12)27-16/h2-9H,1H3,(H,19,22)
InChIKeyWZKNXKNKZNQVKB-UHFFFAOYSA-N
XLogP3.79
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6155446
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4002276
N-[(4-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5031002
N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3989885
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4587824
N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6243939
5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6272850
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4310910
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6143229
N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6068355
N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6185398

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 3428402) is N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is Cc1ccc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is WZKNXKNKZNQVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5S/c1-10-2-3-11(6-14(10)21(25)26)9-18-19-17(22)16-8-12-7-13(20(23)24)4-5-15(12)27-16/h2-9H,1H3,(H,19,22).
What are the key properties of N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 384.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3428402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).