ethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate

C19H15F3N2O2S — CID 68860987

IUPACethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(-c2ccncc2)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O2S/c1-2-26-18(25)15-14(12-4-3-5-13(10-12)19(20,21)22)16(27-17(15)23)11-6-8-24-9-7-11/h3-10H,2,23H2,1H3
InChIKeyRMKKZYBPRWPKHS-UHFFFAOYSA-N
MW392.40 g/mol
LogP5.25
Rot. Bonds4

About ethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate

ethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate (PubChem CID 68860987) has the molecular formula C19H15F3N2O2S and a molecular weight of 392.40 g/mol. Its IUPAC name is ethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate
PubChem CID68860987
Molecular FormulaC19H15F3N2O2S
Molecular Weight392.40 g/mol
Exact Mass392.08
IUPAC Nameethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(-c2ccncc2)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O2S/c1-2-26-18(25)15-14(12-4-3-5-13(10-12)19(20,21)22)16(27-17(15)23)11-6-8-24-9-7-11/h3-10H,2,23H2,1H3
InChIKeyRMKKZYBPRWPKHS-UHFFFAOYSA-N
XLogP5.25
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate (CID 68860987) is ethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(-c2ccncc2)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate?
The InChIKey is RMKKZYBPRWPKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O2S/c1-2-26-18(25)15-14(12-4-3-5-13(10-12)19(20,21)22)16(27-17(15)23)11-6-8-24-9-7-11/h3-10H,2,23H2,1H3.
What are the key properties of ethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate?
ethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate has a molecular weight of 392.40 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate is sourced from PubChem (CID 68860987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).