3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide

C16H9Cl2N3O3S — CID 4134979

IUPAC3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H9Cl2N3O3S/c17-11-6-5-9(7-12(11)21(23)24)8-19-20-16(22)15-14(18)10-3-1-2-4-13(10)25-15/h1-8H,(H,20,22)
InChIKeyLJKDAPKRNOTXKT-UHFFFAOYSA-N
MW394.24 g/mol
LogP4.88
Rot. Bonds4

About 3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 4134979) has the molecular formula C16H9Cl2N3O3S and a molecular weight of 394.24 g/mol. Its IUPAC name is 3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID4134979
Molecular FormulaC16H9Cl2N3O3S
Molecular Weight394.24 g/mol
Exact Mass392.97
IUPAC Name3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H9Cl2N3O3S/c17-11-6-5-9(7-12(11)21(23)24)8-19-20-16(22)15-14(18)10-3-1-2-4-13(10)25-15/h1-8H,(H,20,22)
InChIKeyLJKDAPKRNOTXKT-UHFFFAOYSA-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-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018383
3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4319097
3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 899677
3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135578335
3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5011440
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 6894162
3-chloro-N-[(4-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 968649
3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 11741322
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-iodobenzamide
CID 1123704
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 135644233
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]benzamide
CID 693438
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-methylnaphthalene-1-carboxamide
CID 110524931

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 4134979) is 3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is O=C(NN=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is LJKDAPKRNOTXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O3S/c17-11-6-5-9(7-12(11)21(23)24)8-19-20-16(22)15-14(18)10-3-1-2-4-13(10)25-15/h1-8H,(H,20,22).
What are the key properties of 3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(4-chloro-3-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-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4134979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).