3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid

C16H12F3N3O3S — CID 68664141

IUPAC3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(Cc3ccccc3C(F)(F)F)n(N)c(=O)c12
InChIInChI=1S/C16H12F3N3O3S/c1-7-11-13(26-12(7)15(24)25)21-10(22(20)14(11)23)6-8-4-2-3-5-9(8)16(17,18)19/h2-5H,6,20H2,1H3,(H,24,25)
InChIKeyNKPFGOBGJMJKPT-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.79
Rot. Bonds3

About 3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid

3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 68664141) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is 3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID68664141
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(Cc3ccccc3C(F)(F)F)n(N)c(=O)c12
InChIInChI=1S/C16H12F3N3O3S/c1-7-11-13(26-12(7)15(24)25)21-10(22(20)14(11)23)6-8-4-2-3-5-9(8)16(17,18)19/h2-5H,6,20H2,1H3,(H,24,25)
InChIKeyNKPFGOBGJMJKPT-UHFFFAOYSA-N
XLogP2.79
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 68664141) is 3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(Cc3ccccc3C(F)(F)F)n(N)c(=O)c12.
What is the InChIKey of 3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is NKPFGOBGJMJKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c1-7-11-13(26-12(7)15(24)25)21-10(22(20)14(11)23)6-8-4-2-3-5-9(8)16(17,18)19/h2-5H,6,20H2,1H3,(H,24,25).
What are the key properties of 3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 383.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 68664141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).