(2,2,2-trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate

C25H18F3N3O4S — CID 87854199

IUPAC(2,2,2-trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate
SMILESO=C(CCNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1)OC(=O)C(F)(F)F
InChIInChI=1S/C25H18F3N3O4S/c26-25(27,28)24(34)35-22(32)10-11-30-23(33)20-12-18-19(13-29-14-21(18)36-20)31-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,12-14,31H,10-11H2,(H,30,33)
InChIKeyWGDAWFDPRMEABH-UHFFFAOYSA-N
MW513.50 g/mol
LogP5.46
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate

(2,2,2-trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate (PubChem CID 87854199) has the molecular formula C25H18F3N3O4S and a molecular weight of 513.50 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate
PubChem CID87854199
Molecular FormulaC25H18F3N3O4S
Molecular Weight513.50 g/mol
Exact Mass513.10
IUPAC Name(2,2,2-trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate
SMILESO=C(CCNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1)OC(=O)C(F)(F)F
InChIInChI=1S/C25H18F3N3O4S/c26-25(27,28)24(34)35-22(32)10-11-30-23(33)20-12-18-19(13-29-14-21(18)36-20)31-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,12-14,31H,10-11H2,(H,30,33)
InChIKeyWGDAWFDPRMEABH-UHFFFAOYSA-N
XLogP5.46
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate (CID 87854199) is (2,2,2-trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate is O=C(CCNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate?
The InChIKey is WGDAWFDPRMEABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O4S/c26-25(27,28)24(34)35-22(32)10-11-30-23(33)20-12-18-19(13-29-14-21(18)36-20)31-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,12-14,31H,10-11H2,(H,30,33).
What are the key properties of (2,2,2-trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate?
(2,2,2-trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate has a molecular weight of 513.50 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 87854199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).