ethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate

C21H20FN3O3S — CID 2110612

IUPACethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CNCc1ccccn1
InChIInChI=1S/C21H20FN3O3S/c1-2-28-21(27)19-17(14-6-8-15(22)9-7-14)13-29-20(19)25-18(26)12-23-11-16-5-3-4-10-24-16/h3-10,13,23H,2,11-12H2,1H3,(H,25,26)
InChIKeyDQBVEJYDENNHIJ-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.85
Rot. Bonds8

About ethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2110612) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate
PubChem CID2110612
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Nameethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CNCc1ccccn1
InChIInChI=1S/C21H20FN3O3S/c1-2-28-21(27)19-17(14-6-8-15(22)9-7-14)13-29-20(19)25-18(26)12-23-11-16-5-3-4-10-24-16/h3-10,13,23H,2,11-12H2,1H3,(H,25,26)
InChIKeyDQBVEJYDENNHIJ-UHFFFAOYSA-N
XLogP3.85
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
ethyl 2-[[2-(ethylamino)acetyl]amino]-4-pyridin-4-ylthiophene-3-carboxylate
CID 142837418
ethyl 4-(4-methoxyphenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 16576263
ethyl 4-(4-ethylphenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 19224306
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
ethyl 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198414
methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6469900
ethyl 2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 1251184
ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 55838969
ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2132570
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate (CID 2110612) is ethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CNCc1ccccn1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is DQBVEJYDENNHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-2-28-21(27)19-17(14-6-8-15(22)9-7-14)13-29-20(19)25-18(26)12-23-11-16-5-3-4-10-24-16/h3-10,13,23H,2,11-12H2,1H3,(H,25,26).
What are the key properties of ethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2110612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).