(2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate

C22H13F3N2O3S — CID 87854206

IUPAC(2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C22H13F3N2O3S/c23-22(24,25)21(29)30-20(28)18-10-16-17(11-26-12-19(16)31-18)27-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12,27H
InChIKeyMRZQWXDFNOEZIV-UHFFFAOYSA-N
MW442.42 g/mol
LogP5.95
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate

(2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate (PubChem CID 87854206) has the molecular formula C22H13F3N2O3S and a molecular weight of 442.42 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate
PubChem CID87854206
Molecular FormulaC22H13F3N2O3S
Molecular Weight442.42 g/mol
Exact Mass442.06
IUPAC Name(2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C22H13F3N2O3S/c23-22(24,25)21(29)30-20(28)18-10-16-17(11-26-12-19(16)31-18)27-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12,27H
InChIKeyMRZQWXDFNOEZIV-UHFFFAOYSA-N
XLogP5.95
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.42
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate (CID 87854206) is (2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate is O=C(OC(=O)C(F)(F)F)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate?
The InChIKey is MRZQWXDFNOEZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N2O3S/c23-22(24,25)21(29)30-20(28)18-10-16-17(11-26-12-19(16)31-18)27-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12,27H.
What are the key properties of (2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate?
(2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate has a molecular weight of 442.42 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 87854206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).