[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C25H18ClN3O6S — CID 4116942

IUPAC[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)NN=Cc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C25H18ClN3O6S/c1-15(34-18-12-8-17(9-13-18)29(32)33)24(30)28-27-14-16-6-10-19(11-7-16)35-25(31)23-22(26)20-4-2-3-5-21(20)36-23/h2-15H,1H3,(H,28,30)
InChIKeyYGIDAEIZJLKOBK-UHFFFAOYSA-N
MW523.95 g/mol
LogP5.60
Rot. Bonds8

About [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 4116942) has the molecular formula C25H18ClN3O6S and a molecular weight of 523.95 g/mol. Its IUPAC name is [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID4116942
Molecular FormulaC25H18ClN3O6S
Molecular Weight523.95 g/mol
Exact Mass523.06
IUPAC Name[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)NN=Cc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C25H18ClN3O6S/c1-15(34-18-12-8-17(9-13-18)29(32)33)24(30)28-27-14-16-6-10-19(11-7-16)35-25(31)23-22(26)20-4-2-3-5-21(20)36-23/h2-15H,1H3,(H,28,30)
InChIKeyYGIDAEIZJLKOBK-UHFFFAOYSA-N
XLogP5.60
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.95
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3396585
[3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3694918
[2-[[2-(4-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3586486
N-[(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 5147897
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 135659369
(2R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 136766986
[4-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6047839
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2247457
[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4672562
[2-[(Z)-[[(2R)-2-(3-chlorophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 92838092
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4192469
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 51060643

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 4116942) is [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)NN=Cc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is YGIDAEIZJLKOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O6S/c1-15(34-18-12-8-17(9-13-18)29(32)33)24(30)28-27-14-16-6-10-19(11-7-16)35-25(31)23-22(26)20-4-2-3-5-21(20)36-23/h2-15H,1H3,(H,28,30).
What are the key properties of [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 523.95 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4116942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).