4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid

C9H6F3N3O2S — CID 67970124

IUPAC4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1csc2c(NCC(F)(F)F)ncnc12
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)2-13-7-6-5(14-3-15-7)4(1-18-6)8(16)17/h1,3H,2H2,(H,16,17)(H,13,14,15)
InChIKeyMSIQXRFLACNIKN-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.36
Rot. Bonds3

About 4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid

4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid (PubChem CID 67970124) has the molecular formula C9H6F3N3O2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid
PubChem CID67970124
Molecular FormulaC9H6F3N3O2S
Molecular Weight277.23 g/mol
Exact Mass277.01
IUPAC Name4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1csc2c(NCC(F)(F)F)ncnc12
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)2-13-7-6-5(14-3-15-7)4(1-18-6)8(16)17/h1,3H,2H2,(H,16,17)(H,13,14,15)
InChIKeyMSIQXRFLACNIKN-UHFFFAOYSA-N
XLogP2.36
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid (CID 67970124) is 4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid is O=C(O)c1csc2c(NCC(F)(F)F)ncnc12.
What is the InChIKey of 4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid?
The InChIKey is MSIQXRFLACNIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2S/c10-9(11,12)2-13-7-6-5(14-3-15-7)4(1-18-6)8(16)17/h1,3H,2H2,(H,16,17)(H,13,14,15).
What are the key properties of 4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid?
4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid has a molecular weight of 277.23 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 67970124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).