N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline

C15H11N3O2S — CID 56693529

IUPACN-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2csc3ccccc23)cc1
InChIInChI=1S/C15H11N3O2S/c19-18(20)13-7-5-12(6-8-13)17-16-9-11-10-21-15-4-2-1-3-14(11)15/h1-10,17H/b16-9+
InChIKeyTWTOAKGCLJYBCE-CXUHLZMHSA-N
MW297.34 g/mol
LogP4.26
Rot. Bonds4

About N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline

N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline (PubChem CID 56693529) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline
PubChem CID56693529
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC NameN-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2csc3ccccc23)cc1
InChIInChI=1S/C15H11N3O2S/c19-18(20)13-7-5-12(6-8-13)17-16-9-11-10-21-15-4-2-1-3-14(11)15/h1-10,17H/b16-9+
InChIKeyTWTOAKGCLJYBCE-CXUHLZMHSA-N
XLogP4.26
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'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-(1-benzothiophen-3-ylmethylideneamino)aniline
CID 68863120
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline
CID 177457037
2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 13082265
N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline
CID 110506443
N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
CID 4505951
2,4-dinitro-6-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136886764
N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline
CID 27235822
N-[[2-[3-(2-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3666072
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
2-methoxy-3-nitro-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135589413
4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 98511539

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline (CID 56693529) is N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline is O=[N+]([O-])c1ccc(N/N=C/c2csc3ccccc23)cc1.
What is the InChIKey of N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline?
The InChIKey is TWTOAKGCLJYBCE-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H11N3O2S/c19-18(20)13-7-5-12(6-8-13)17-16-9-11-10-21-15-4-2-1-3-14(11)15/h1-10,17H/b16-9+.
What are the key properties of N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline?
N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline has a molecular weight of 297.34 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline is sourced from PubChem (CID 56693529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).