ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C21H19FN2O3S — CID 19224457

IUPACethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(C)cc(C)n1
InChIInChI=1S/C21H19FN2O3S/c1-4-27-21(26)18-16(14-5-7-15(22)8-6-14)11-28-20(18)24-19(25)17-10-12(2)9-13(3)23-17/h5-11H,4H2,1-3H3,(H,24,25)
InChIKeyLRUMHALAKDLSST-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.00
Rot. Bonds5

About ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 19224457) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID19224457
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Nameethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(C)cc(C)n1
InChIInChI=1S/C21H19FN2O3S/c1-4-27-21(26)18-16(14-5-7-15(22)8-6-14)11-28-20(18)24-19(25)17-10-12(2)9-13(3)23-17/h5-11H,4H2,1-3H3,(H,24,25)
InChIKeyLRUMHALAKDLSST-UHFFFAOYSA-N
XLogP5.00
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 55.00
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 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 19224457) is ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(C)cc(C)n1.
What is the InChIKey of ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is LRUMHALAKDLSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-4-27-21(26)18-16(14-5-7-15(22)8-6-14)11-28-20(18)24-19(25)17-10-12(2)9-13(3)23-17/h5-11H,4H2,1-3H3,(H,24,25).
What are the key properties of ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19224457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).