(2,2,2-trifluoroacetyl) 4-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate

C24H16ClF3N2O5S — CID 87715319

IUPAC(2,2,2-trifluoroacetyl) 4-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
SMILESNc1ncc(C(=O)OC(=O)C(F)(F)F)c2scc(COc3cccc(OCc4ccc(Cl)cc4)c3)c12
InChIInChI=1S/C24H16ClF3N2O5S/c25-15-6-4-13(5-7-15)10-33-16-2-1-3-17(8-16)34-11-14-12-36-20-18(9-30-21(29)19(14)20)22(31)35-23(32)24(26,27)28/h1-9,12H,10-11H2,(H2,29,30)
InChIKeyHDGQMPHUHCTWSH-UHFFFAOYSA-N
MW536.92 g/mol
LogP5.94
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 4-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate

(2,2,2-trifluoroacetyl) 4-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (PubChem CID 87715319) has the molecular formula C24H16ClF3N2O5S and a molecular weight of 536.92 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
PubChem CID87715319
Molecular FormulaC24H16ClF3N2O5S
Molecular Weight536.92 g/mol
Exact Mass536.04
IUPAC Name(2,2,2-trifluoroacetyl) 4-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
SMILESNc1ncc(C(=O)OC(=O)C(F)(F)F)c2scc(COc3cccc(OCc4ccc(Cl)cc4)c3)c12
InChIInChI=1S/C24H16ClF3N2O5S/c25-15-6-4-13(5-7-15)10-33-16-2-1-3-17(8-16)34-11-14-12-36-20-18(9-30-21(29)19(14)20)22(31)35-23(32)24(26,27)28/h1-9,12H,10-11H2,(H2,29,30)
InChIKeyHDGQMPHUHCTWSH-UHFFFAOYSA-N
XLogP5.94
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.92
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (CID 87715319) is (2,2,2-trifluoroacetyl) 4-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is Nc1ncc(C(=O)OC(=O)C(F)(F)F)c2scc(COc3cccc(OCc4ccc(Cl)cc4)c3)c12.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?
The InChIKey is HDGQMPHUHCTWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N2O5S/c25-15-6-4-13(5-7-15)10-33-16-2-1-3-17(8-16)34-11-14-12-36-20-18(9-30-21(29)19(14)20)22(31)35-23(32)24(26,27)28/h1-9,12H,10-11H2,(H2,29,30).
What are the key properties of (2,2,2-trifluoroacetyl) 4-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?
(2,2,2-trifluoroacetyl) 4-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 536.92 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-amino-3-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 87715319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).