methyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate

C21H19ClN2O4S — CID 135627685

IUPACmethyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(Nc2ccc(Cl)cc2)sc(/C(=N/O)c2ccc(OC)cc2)c1C
InChIInChI=1S/C21H19ClN2O4S/c1-12-17(21(25)28-3)20(23-15-8-6-14(22)7-9-15)29-19(12)18(24-26)13-4-10-16(27-2)11-5-13/h4-11,23,26H,1-3H3/b24-18+
InChIKeyAEUJRUGRXNJSFI-HKOYGPOVSA-N
MW430.91 g/mol
LogP5.48
Rot. Bonds6

About methyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate

methyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate (PubChem CID 135627685) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is methyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate
PubChem CID135627685
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Namemethyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(Nc2ccc(Cl)cc2)sc(/C(=N/O)c2ccc(OC)cc2)c1C
InChIInChI=1S/C21H19ClN2O4S/c1-12-17(21(25)28-3)20(23-15-8-6-14(22)7-9-15)29-19(12)18(24-26)13-4-10-16(27-2)11-5-13/h4-11,23,26H,1-3H3/b24-18+
InChIKeyAEUJRUGRXNJSFI-HKOYGPOVSA-N
XLogP5.48
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.91
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate (CID 135627685) is methyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(Nc2ccc(Cl)cc2)sc(/C(=N/O)c2ccc(OC)cc2)c1C.
What is the InChIKey of methyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is AEUJRUGRXNJSFI-HKOYGPOVSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-12-17(21(25)28-3)20(23-15-8-6-14(22)7-9-15)29-19(12)18(24-26)13-4-10-16(27-2)11-5-13/h4-11,23,26H,1-3H3/b24-18+.
What are the key properties of methyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate?
methyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 430.91 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloroanilino)-5-[(E)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 135627685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).