4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C24H16F6N2O6S — CID 76852947

IUPAC4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C20H14N2O2S.2C2HF3O2/c23-20(24)18-10-16-17(11-21-12-19(16)25-18)22-15-8-6-14(7-9-15)13-4-2-1-3-5-13;2*3-2(4,5)1(6)7/h1-12,22H,(H,23,24);2*(H,6,7)
InChIKeyCJYVQDGCZWEFNF-UHFFFAOYSA-N
MW574.46 g/mol
LogP6.67
Rot. Bonds4

About 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 76852947) has the molecular formula C24H16F6N2O6S and a molecular weight of 574.46 g/mol. Its IUPAC name is 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID76852947
Molecular FormulaC24H16F6N2O6S
Molecular Weight574.46 g/mol
Exact Mass574.06
IUPAC Name4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C20H14N2O2S.2C2HF3O2/c23-20(24)18-10-16-17(11-21-12-19(16)25-18)22-15-8-6-14(7-9-15)13-4-2-1-3-5-13;2*3-2(4,5)1(6)7/h1-12,22H,(H,23,24);2*(H,6,7)
InChIKeyCJYVQDGCZWEFNF-UHFFFAOYSA-N
XLogP6.67
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.46
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 76852947) is 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.
What is the InChIKey of 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CJYVQDGCZWEFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S.2C2HF3O2/c23-20(24)18-10-16-17(11-21-12-19(16)25-18)22-15-8-6-14(7-9-15)13-4-2-1-3-5-13;2*3-2(4,5)1(6)7/h1-12,22H,(H,23,24);2*(H,6,7).
What are the key properties of 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.46 g/mol, XLogP of 6.67, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 76852947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).