ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate

C18H15FN2O2S — CID 139906318

IUPACethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(-c2ccncc2)c1-c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O2S/c1-2-23-18(22)15-14(11-3-5-13(19)6-4-11)16(24-17(15)20)12-7-9-21-10-8-12/h3-10H,2,20H2,1H3
InChIKeyDZEGBRDQHBJHGO-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.38
Rot. Bonds4

About ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate

ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate (PubChem CID 139906318) has the molecular formula C18H15FN2O2S and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
PubChem CID139906318
Molecular FormulaC18H15FN2O2S
Molecular Weight342.40 g/mol
Exact Mass342.08
IUPAC Nameethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(-c2ccncc2)c1-c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O2S/c1-2-23-18(22)15-14(11-3-5-13(19)6-4-11)16(24-17(15)20)12-7-9-21-10-8-12/h3-10H,2,20H2,1H3
InChIKeyDZEGBRDQHBJHGO-UHFFFAOYSA-N
XLogP4.38
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Analyze ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate (CID 139906318) is ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(-c2ccncc2)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate?
The InChIKey is DZEGBRDQHBJHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2S/c1-2-23-18(22)15-14(11-3-5-13(19)6-4-11)16(24-17(15)20)12-7-9-21-10-8-12/h3-10H,2,20H2,1H3.
What are the key properties of ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate?
ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate is sourced from PubChem (CID 139906318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).