[4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C17H18N2O4S — CID 5349770

IUPAC[4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)N/N=C\c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C17H18N2O4S/c1-17(2,3)23-16(21)19-18-11-12-6-8-13(9-7-12)22-15(20)14-5-4-10-24-14/h4-11H,1-3H3,(H,19,21)/b18-11-
InChIKeyUCNGVWLCURJONK-WQRHYEAKSA-N
MW346.41 g/mol
LogP3.83
Rot. Bonds4

About [4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 5349770) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is [4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID5349770
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name[4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)N/N=C\c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C17H18N2O4S/c1-17(2,3)23-16(21)19-18-11-12-6-8-13(9-7-12)22-15(20)14-5-4-10-24-14/h4-11H,1-3H3,(H,19,21)/b18-11-
InChIKeyUCNGVWLCURJONK-WQRHYEAKSA-N
XLogP3.83
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 5349770) is [4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is CC(C)(C)OC(=O)N/N=C\c1ccc(OC(=O)c2cccs2)cc1.
What is the InChIKey of [4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is UCNGVWLCURJONK-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-17(2,3)23-16(21)19-18-11-12-6-8-13(9-7-12)22-15(20)14-5-4-10-24-14/h4-11H,1-3H3,(H,19,21)/b18-11-.
What are the key properties of [4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 5349770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).