[3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C23H14ClN3O5S — CID 3694918

IUPAC[3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(NN=Cc1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H14ClN3O5S/c24-20-18-6-1-2-7-19(18)33-21(20)23(29)32-17-5-3-4-14(12-17)13-25-26-22(28)15-8-10-16(11-9-15)27(30)31/h1-13H,(H,26,28)
InChIKeyLVYNHOJNTYPUBB-UHFFFAOYSA-N
MW479.90 g/mol
LogP5.45
Rot. Bonds6

About [3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 3694918) has the molecular formula C23H14ClN3O5S and a molecular weight of 479.90 g/mol. Its IUPAC name is [3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID3694918
Molecular FormulaC23H14ClN3O5S
Molecular Weight479.90 g/mol
Exact Mass479.03
IUPAC Name[3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(NN=Cc1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H14ClN3O5S/c24-20-18-6-1-2-7-19(18)33-21(20)23(29)32-17-5-3-4-14(12-17)13-25-26-22(28)15-8-10-16(11-9-15)27(30)31/h1-13H,(H,26,28)
InChIKeyLVYNHOJNTYPUBB-UHFFFAOYSA-N
XLogP5.45
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.90
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4156687
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4063809
[4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3396585
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6187059
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2247457
[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4116942
[3-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 5216284
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
[3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4150520
[3-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4559492
[3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4221903
[3-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3696436

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 3694918) is [3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(NN=Cc1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is LVYNHOJNTYPUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O5S/c24-20-18-6-1-2-7-19(18)33-21(20)23(29)32-17-5-3-4-14(12-17)13-25-26-22(28)15-8-10-16(11-9-15)27(30)31/h1-13H,(H,26,28).
What are the key properties of [3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 479.90 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3694918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).