ethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate

C13H11Cl2NO3S — CID 91898845

IUPACethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)c1c(O)csc1Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H11Cl2NO3S/c1-2-19-13(18)11-10(17)6-20-12(11)16-9-4-7(14)3-8(15)5-9/h3-6,16-17H,2H2,1H3
InChIKeyRMVNQHOQMYBQJN-UHFFFAOYSA-N
MW332.21 g/mol
LogP4.68
Rot. Bonds4

About ethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate

ethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate (PubChem CID 91898845) has the molecular formula C13H11Cl2NO3S and a molecular weight of 332.21 g/mol. Its IUPAC name is ethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate
PubChem CID91898845
Molecular FormulaC13H11Cl2NO3S
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Nameethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)c1c(O)csc1Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H11Cl2NO3S/c1-2-19-13(18)11-10(17)6-20-12(11)16-9-4-7(14)3-8(15)5-9/h3-6,16-17H,2H2,1H3
InChIKeyRMVNQHOQMYBQJN-UHFFFAOYSA-N
XLogP4.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate
CID 91898851
ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 107371000
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376080
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate
CID 17121379
ethyl 5-(3,5-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376443
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777457
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate
CID 17229204
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate (CID 91898845) is ethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate is CCOC(=O)c1c(O)csc1Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate?
The InChIKey is RMVNQHOQMYBQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO3S/c1-2-19-13(18)11-10(17)6-20-12(11)16-9-4-7(14)3-8(15)5-9/h3-6,16-17H,2H2,1H3.
What are the key properties of ethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate?
ethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate has a molecular weight of 332.21 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 91898845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).