5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide

C19H17N3O3S — CID 6301152

IUPAC5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c(C)c1
InChIInChI=1S/C19H17N3O3S/c1-11-6-12(2)16(13(3)7-11)10-20-21-19(23)18-9-14-8-15(22(24)25)4-5-17(14)26-18/h4-10H,1-3H3,(H,21,23)/b20-10-
InChIKeyCDIRZTHIHOYMTO-JMIUGGIZSA-N
MW367.43 g/mol
LogP4.50
Rot. Bonds4

About 5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide

5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 6301152) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID6301152
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c(C)c1
InChIInChI=1S/C19H17N3O3S/c1-11-6-12(2)16(13(3)7-11)10-20-21-19(23)18-9-14-8-15(22(24)25)4-5-17(14)26-18/h4-10H,1-3H3,(H,21,23)/b20-10-
InChIKeyCDIRZTHIHOYMTO-JMIUGGIZSA-N
XLogP4.50
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3428402
N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6068355
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6155446
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3328146
N-[(Z)-(2-fluorophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6279718
N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6185398
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-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 137155911
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4310910
5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 5200659
5-nitro-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6299244

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 6301152) is 5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is Cc1cc(C)c(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c(C)c1.
What is the InChIKey of 5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is CDIRZTHIHOYMTO-JMIUGGIZSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-11-6-12(2)16(13(3)7-11)10-20-21-19(23)18-9-14-8-15(22(24)25)4-5-17(14)26-18/h4-10H,1-3H3,(H,21,23)/b20-10-.
What are the key properties of 5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6301152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).