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

C22H15F3N2O4S — CID 69485334

IUPAC4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C20H14N2O2S.C2HF3O2/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;3-2(4,5)1(6)7/h1-12,22H,(H,23,24);(H,6,7)
InChIKeyYDNLTIJZLWEVII-UHFFFAOYSA-N
MW460.43 g/mol
LogP6.04
Rot. Bonds4

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

4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 69485334) has the molecular formula C22H15F3N2O4S and a molecular weight of 460.43 g/mol. Its IUPAC name is 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID69485334
Molecular FormulaC22H15F3N2O4S
Molecular Weight460.43 g/mol
Exact Mass460.07
IUPAC Name4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C20H14N2O2S.C2HF3O2/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;3-2(4,5)1(6)7/h1-12,22H,(H,23,24);(H,6,7)
InChIKeyYDNLTIJZLWEVII-UHFFFAOYSA-N
XLogP6.04
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Thieno[2,3-c]pyridine-2-carboxylic acid,4-([1,1'-biphenyl]-4-ylamino)-
CID 25218747
4-[(4-Phenylphenyl)amino]thieno[2,3-c]pyridine-2-carboxamide
CID 25218748
5-[[4-Phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 57612561
4-({Cyclohexyl[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl}amino)benzoic acid
CID 66777849
Methyl 4-({cyclohexyl[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl}amino)benzoate
CID 66778478
3-[2-[[3-(Trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid
CID 67185184
3-{[4-(Biphenyl-4-ylamino)-thieno[2,3-c]pyridine-2-carbonyl]-amino}-propionic acid trifluoroacetate
CID 69485319
6-Phenyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid
CID 70113975
Thieno[2,3-c]pyridine-2-carboxylic acid,4-([1,1'-biphenyl]-4-ylamino)-,bis(trifluoroacetate)
CID 76852947
(2,2,2-Trifluoroacetyl) 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate
CID 87854199
(2,2,2-Trifluoroacetyl) 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate
CID 87854206
7-(4-Amino-2-fluorophenyl)-3-ethylthieno[3,2-b]pyridine-2-carboxylic acid
CID 141316517

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 69485334) is 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is 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;2,2,2-trifluoroacetic acid?
The InChIKey is YDNLTIJZLWEVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S.C2HF3O2/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;3-2(4,5)1(6)7/h1-12,22H,(H,23,24);(H,6,7).
What are the key properties of 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 460.43 g/mol, XLogP of 6.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69485334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).