ethyl 4-(4-chlorophenyl)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate

C20H17ClN2O3S — CID 1047809

IUPACethyl 4-(4-chlorophenyl)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccnc2)sc(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O3S/c1-3-26-20(25)17-16(13-6-8-15(21)9-7-13)12(2)27-19(17)23-18(24)14-5-4-10-22-11-14/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyPAQUXDXOFSSCJC-UHFFFAOYSA-N
MW400.89 g/mol
LogP5.20
Rot. Bonds5

About ethyl 4-(4-chlorophenyl)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate (PubChem CID 1047809) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
PubChem CID1047809
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Nameethyl 4-(4-chlorophenyl)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccnc2)sc(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O3S/c1-3-26-20(25)17-16(13-6-8-15(21)9-7-13)12(2)27-19(17)23-18(24)14-5-4-10-22-11-14/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyPAQUXDXOFSSCJC-UHFFFAOYSA-N
XLogP5.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.89
LogP ≤ 55.20
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)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate (CID 1047809) is ethyl 4-(4-chlorophenyl)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccnc2)sc(C)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The InChIKey is PAQUXDXOFSSCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-3-26-20(25)17-16(13-6-8-15(21)9-7-13)12(2)27-19(17)23-18(24)14-5-4-10-22-11-14/h4-11H,3H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-(4-chlorophenyl)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate has a molecular weight of 400.89 g/mol, XLogP of 5.20, 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)-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1047809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).