3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide

C16H9Cl2N3O3S — CID 11741322

IUPAC3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccccc1[N+](=O)[O-])c1sc2ccc(Cl)cc2c1Cl
InChIInChI=1S/C16H9Cl2N3O3S/c17-10-5-6-13-11(7-10)14(18)15(25-13)16(22)20-19-8-9-3-1-2-4-12(9)21(23)24/h1-8H,(H,20,22)/b19-8+
InChIKeyLJLGVWMFOCMRBY-UFWORHAWSA-N
MW394.24 g/mol
LogP4.88
Rot. Bonds4

About 3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide

3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 11741322) has the molecular formula C16H9Cl2N3O3S and a molecular weight of 394.24 g/mol. Its IUPAC name is 3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID11741322
Molecular FormulaC16H9Cl2N3O3S
Molecular Weight394.24 g/mol
Exact Mass392.97
IUPAC Name3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccccc1[N+](=O)[O-])c1sc2ccc(Cl)cc2c1Cl
InChIInChI=1S/C16H9Cl2N3O3S/c17-10-5-6-13-11(7-10)14(18)15(25-13)16(22)20-19-8-9-3-1-2-4-12(9)21(23)24/h1-8H,(H,20,22)/b19-8+
InChIKeyLJLGVWMFOCMRBY-UFWORHAWSA-N
XLogP4.88
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 54.88
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

3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4319097
2,4-dichloro-N-[(2-nitrophenyl)methylideneamino]benzamide
CID 774246
3-chloro-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018383
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4134979
3-chloro-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135615009
3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 11037566
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 135644233
1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea
CID 11189914
3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135578335
3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135822327
N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide
CID 10616099
4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 6874672

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 11741322) is 3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1sc2ccc(Cl)cc2c1Cl.
What is the InChIKey of 3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is LJLGVWMFOCMRBY-UFWORHAWSA-N. The full InChI is InChI=1S/C16H9Cl2N3O3S/c17-10-5-6-13-11(7-10)14(18)15(25-13)16(22)20-19-8-9-3-1-2-4-12(9)21(23)24/h1-8H,(H,20,22)/b19-8+.
What are the key properties of 3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 394.24 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11741322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).