3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C25H20F3N3O5S — CID 69485319

IUPAC3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C23H19N3O3S.C2HF3O2/c27-22(28)10-11-25-23(29)20-12-18-19(13-24-14-21(18)30-20)26-17-8-6-16(7-9-17)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-9,12-14,26H,10-11H2,(H,25,29)(H,27,28);(H,6,7)
InChIKeyZKLHKQOBPQSSNX-UHFFFAOYSA-N
MW531.51 g/mol
LogP5.54
Rot. Bonds7

About 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69485319) has the molecular formula C25H20F3N3O5S and a molecular weight of 531.51 g/mol. Its IUPAC name is 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID69485319
Molecular FormulaC25H20F3N3O5S
Molecular Weight531.51 g/mol
Exact Mass531.11
IUPAC Name3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C23H19N3O3S.C2HF3O2/c27-22(28)10-11-25-23(29)20-12-18-19(13-24-14-21(18)30-20)26-17-8-6-16(7-9-17)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-9,12-14,26H,10-11H2,(H,25,29)(H,27,28);(H,6,7)
InChIKeyZKLHKQOBPQSSNX-UHFFFAOYSA-N
XLogP5.54
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 69485319) is 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.
What is the InChIKey of 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZKLHKQOBPQSSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S.C2HF3O2/c27-22(28)10-11-25-23(29)20-12-18-19(13-24-14-21(18)30-20)26-17-8-6-16(7-9-17)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-9,12-14,26H,10-11H2,(H,25,29)(H,27,28);(H,6,7).
What are the key properties of 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 531.51 g/mol, XLogP of 5.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69485319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).