[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C18H16N4O4S — CID 135576667

IUPAC[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C18H16N4O4S/c1-11-8-16(23)21-18(20-11)22-19-10-12-5-6-13(14(9-12)25-2)26-17(24)15-4-3-7-27-15/h3-10H,1-2H3,(H2,20,21,22,23)/b19-10+
InChIKeyVTJJEKXZOSXPCA-VXLYETTFSA-N
MW384.42 g/mol
LogP2.81
Rot. Bonds6

About [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 135576667) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID135576667
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C18H16N4O4S/c1-11-8-16(23)21-18(20-11)22-19-10-12-5-6-13(14(9-12)25-2)26-17(24)15-4-3-7-27-15/h3-10H,1-2H3,(H2,20,21,22,23)/b19-10+
InChIKeyVTJJEKXZOSXPCA-VXLYETTFSA-N
XLogP2.81
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 136740574
[4-[[(4-chlorophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4071747
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6910086
2-[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 136740591
[2,6-dimethoxy-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 135824275
2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136733241
3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate
CID 7786687
2-[2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135510184
[4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 3869055
4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135512705
2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135509497

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 135576667) is [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1cccs1.
What is the InChIKey of [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is VTJJEKXZOSXPCA-VXLYETTFSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-11-8-16(23)21-18(20-11)22-19-10-12-5-6-13(14(9-12)25-2)26-17(24)15-4-3-7-27-15/h3-10H,1-2H3,(H2,20,21,22,23)/b19-10+.
What are the key properties of [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 384.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 135576667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).