3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline

C17H16F3N3O2S — CID 66693841

IUPAC3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline
SMILESCc1cc(C(F)(F)F)c2c(N)c(C(=O)O)sc2n1.Cc1ccc(N)cc1
InChIInChI=1S/C10H7F3N2O2S.C7H9N/c1-3-2-4(10(11,12)13)5-6(14)7(9(16)17)18-8(5)15-3;1-6-2-4-7(8)5-3-6/h2H,14H2,1H3,(H,16,17);2-5H,8H2,1H3
InChIKeyQVCUJDOEJWJSSE-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.48
Rot. Bonds1

About 3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline

3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline (PubChem CID 66693841) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline.

Molecular Properties

Compound Name3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline
PubChem CID66693841
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Name3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline
SMILESCc1cc(C(F)(F)F)c2c(N)c(C(=O)O)sc2n1.Cc1ccc(N)cc1
InChIInChI=1S/C10H7F3N2O2S.C7H9N/c1-3-2-4(10(11,12)13)5-6(14)7(9(16)17)18-8(5)15-3;1-6-2-4-7(8)5-3-6/h2H,14H2,1H3,(H,16,17);2-5H,8H2,1H3
InChIKeyQVCUJDOEJWJSSE-UHFFFAOYSA-N
XLogP4.48
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline?
The IUPAC name of 3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline (CID 66693841) is 3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline.
What is the SMILES notation for 3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline?
The canonical SMILES for 3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline is Cc1cc(C(F)(F)F)c2c(N)c(C(=O)O)sc2n1.Cc1ccc(N)cc1.
What is the InChIKey of 3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline?
The InChIKey is QVCUJDOEJWJSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2S.C7H9N/c1-3-2-4(10(11,12)13)5-6(14)7(9(16)17)18-8(5)15-3;1-6-2-4-7(8)5-3-6/h2H,14H2,1H3,(H,16,17);2-5H,8H2,1H3.
What are the key properties of 3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline?
3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline has a molecular weight of 383.40 g/mol, XLogP of 4.48, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid;4-methylaniline is sourced from PubChem (CID 66693841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).