ethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate

C19H15ClN2O3S — CID 1010768

IUPACethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccnc1
InChIInChI=1S/C19H15ClN2O3S/c1-2-25-19(24)16-15(12-5-7-14(20)8-6-12)11-26-18(16)22-17(23)13-4-3-9-21-10-13/h3-11H,2H2,1H3,(H,22,23)
InChIKeyCGWSLBJXWLPXNC-UHFFFAOYSA-N
MW386.86 g/mol
LogP4.89
Rot. Bonds5

About ethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate (PubChem CID 1010768) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
PubChem CID1010768
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Nameethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccnc1
InChIInChI=1S/C19H15ClN2O3S/c1-2-25-19(24)16-15(12-5-7-14(20)8-6-12)11-26-18(16)22-17(23)13-4-3-9-21-10-13/h3-11H,2H2,1H3,(H,22,23)
InChIKeyCGWSLBJXWLPXNC-UHFFFAOYSA-N
XLogP4.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate (CID 1010768) is ethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccnc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The InChIKey is CGWSLBJXWLPXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c1-2-25-19(24)16-15(12-5-7-14(20)8-6-12)11-26-18(16)22-17(23)13-4-3-9-21-10-13/h3-11H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate has a molecular weight of 386.86 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1010768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).