[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate

C14H13N3O4S — CID 6901641

IUPAC[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=N/NC(N)=O)ccc1OC(=O)c1cccs1
InChIInChI=1S/C14H13N3O4S/c1-20-11-7-9(8-16-17-14(15)19)4-5-10(11)21-13(18)12-3-2-6-22-12/h2-8H,1H3,(H3,15,17,19)/b16-8+
InChIKeyLGDSPILQRFLVKI-LZYBPNLTSA-N
MW319.34 g/mol
LogP1.98
Rot. Bonds5

About [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 6901641) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID6901641
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=N/NC(N)=O)ccc1OC(=O)c1cccs1
InChIInChI=1S/C14H13N3O4S/c1-20-11-7-9(8-16-17-14(15)19)4-5-10(11)21-13(18)12-3-2-6-22-12/h2-8H,1H3,(H3,15,17,19)/b16-8+
InChIKeyLGDSPILQRFLVKI-LZYBPNLTSA-N
XLogP1.98
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N'-(4-hydroxy-3-methoxybenzylidene)-2-thiophenecarbohydrazide
CID 135641355
Tert-butyl 2-{4-[(2-thienylcarbonyl)oxy]benzylidene}hydrazinecarboxylate
CID 5349770
2-ethoxy-4-[(E)-{2-[(3-methylphenoxy)acetyl]hydrazinylidene}methyl]phenyl thiophene-2-carboxylate
CID 5340935
2-Ethoxy-4-{2-[(2-methylphenoxy)acetyl]carbonohydrazonoyl}phenyl 2-thiophenecarboxylate
CID 6896137
[4-[(E)-(dimethylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6905207
N'-[(E)-[4-(Benzyloxy)-3-methoxyphenyl]methylidene]thiophene-2-carbohydrazide
CID 6879784
3-[(Z)-{[(Methoxycarbonyl)amino]imino}methyl]phenyl thiophene-2-carboxylate
CID 6073334
[2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
CID 6902846
[2-methoxy-4-[(E)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5722484
2-Ethoxy-4-{2-[(4-methylphenoxy)acetyl]carbonohydrazonoyl}phenyl 2-thiophenecarboxylate
CID 5722762
2-methoxy-4-[(E)-{2-[(2-methylphenoxy)acetyl]hydrazinylidene}methyl]phenyl thiophene-2-carboxylate
CID 6871797
2,6-dimethoxy-4-{(E)-[(2-thienylacetyl)hydrazono]methyl}phenyl acetate
CID 5535570

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 6901641) is [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(/C=N/NC(N)=O)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is LGDSPILQRFLVKI-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-20-11-7-9(8-16-17-14(15)19)4-5-10(11)21-13(18)12-3-2-6-22-12/h2-8H,1H3,(H3,15,17,19)/b16-8+.
What are the key properties of [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 319.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 6901641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).