ethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

C19H16FN3O3S — CID 4570373

IUPACethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnccn2)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3S/c1-3-26-19(25)16-15(12-4-6-13(20)7-5-12)11(2)27-18(16)23-17(24)14-10-21-8-9-22-14/h4-10H,3H2,1-2H3,(H,23,24)
InChIKeyOKRSYUSMRFULTH-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.08
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

ethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 4570373) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
PubChem CID4570373
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Nameethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnccn2)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3S/c1-3-26-19(25)16-15(12-4-6-13(20)7-5-12)11(2)27-18(16)23-17(24)14-10-21-8-9-22-14/h4-10H,3H2,1-2H3,(H,23,24)
InChIKeyOKRSYUSMRFULTH-UHFFFAOYSA-N
XLogP4.08
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
CID 1017753
ethyl 4-(4-fluorophenyl)-5-methyl-2-(1,3-thiazole-4-carbonylamino)thiophene-3-carboxylate
CID 84560402
propan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
CID 4188307
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 84560416
ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 728119
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 51202265
ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
CID 139906318
ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4765795
methyl 2-(cyclopropanecarbonylamino)-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 4073091
2-[(5-chlorothiophene-2-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxamide
CID 1245031

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate (CID 4570373) is ethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cnccn2)sc(C)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is OKRSYUSMRFULTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-3-26-19(25)16-15(12-4-6-13(20)7-5-12)11(2)27-18(16)23-17(24)14-10-21-8-9-22-14/h4-10H,3H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 4570373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).