N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C23H16ClN3O4S — CID 4215003

IUPACN-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccccc1OCc1ccccc1Cl)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C23H16ClN3O4S/c24-19-7-3-1-6-16(19)14-31-20-8-4-2-5-15(20)13-25-26-23(28)22-12-17-11-18(27(29)30)9-10-21(17)32-22/h1-13H,14H2,(H,26,28)
InChIKeyFVOZUTXSUZUSTL-UHFFFAOYSA-N
MW465.92 g/mol
LogP5.81
Rot. Bonds7

About N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 4215003) has the molecular formula C23H16ClN3O4S and a molecular weight of 465.92 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID4215003
Molecular FormulaC23H16ClN3O4S
Molecular Weight465.92 g/mol
Exact Mass465.06
IUPAC NameN-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccccc1OCc1ccccc1Cl)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C23H16ClN3O4S/c24-19-7-3-1-6-16(19)14-31-20-8-4-2-5-15(20)13-25-26-23(28)22-12-17-11-18(27(29)30)9-10-21(17)32-22/h1-13H,14H2,(H,26,28)
InChIKeyFVOZUTXSUZUSTL-UHFFFAOYSA-N
XLogP5.81
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 55.81
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-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6177778
N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126391358
N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126391917
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124549181
N-[(Z)-(2-fluorophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6279718
N-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126391937
N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 124541111
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126388933
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4310910
N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389210
N-[(Z)-(4-ethoxynaphthalen-1-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6299518
N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126391002

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 4215003) is N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is O=C(NN=Cc1ccccc1OCc1ccccc1Cl)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is FVOZUTXSUZUSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O4S/c24-19-7-3-1-6-16(19)14-31-20-8-4-2-5-15(20)13-25-26-23(28)22-12-17-11-18(27(29)30)9-10-21(17)32-22/h1-13H,14H2,(H,26,28).
What are the key properties of N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 465.92 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4215003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).