ethyl 4-(3,4-dimethylphenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate

C21H20N2O3S — CID 1042717

IUPACethyl 4-(3,4-dimethylphenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1cccnc1
InChIInChI=1S/C21H20N2O3S/c1-4-26-21(25)18-17(15-8-7-13(2)14(3)10-15)12-27-20(18)23-19(24)16-6-5-9-22-11-16/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyFUUYTQGEUIMQMC-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.86
Rot. Bonds5

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

ethyl 4-(3,4-dimethylphenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate (PubChem CID 1042717) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethylphenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethylphenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
PubChem CID1042717
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Nameethyl 4-(3,4-dimethylphenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1cccnc1
InChIInChI=1S/C21H20N2O3S/c1-4-26-21(25)18-17(15-8-7-13(2)14(3)10-15)12-27-20(18)23-19(24)16-6-5-9-22-11-16/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyFUUYTQGEUIMQMC-UHFFFAOYSA-N
XLogP4.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.86
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-(3,4-dimethylphenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethylphenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate (CID 1042717) is ethyl 4-(3,4-dimethylphenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethylphenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethylphenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1cccnc1.
What is the InChIKey of ethyl 4-(3,4-dimethylphenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The InChIKey is FUUYTQGEUIMQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-4-26-21(25)18-17(15-8-7-13(2)14(3)10-15)12-27-20(18)23-19(24)16-6-5-9-22-11-16/h5-12H,4H2,1-3H3,(H,23,24).
What are the key properties of ethyl 4-(3,4-dimethylphenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
ethyl 4-(3,4-dimethylphenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethylphenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1042717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).