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

C15H11F3N2O2S — CID 71221501

IUPAC6-methyl-4-[3-(trifluoromethyl)phenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESCC1Cc2c(nc(C(=O)O)nc2-c2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C15H11F3N2O2S/c1-7-5-10-11(19-12(14(21)22)20-13(10)23-7)8-3-2-4-9(6-8)15(16,17)18/h2-4,6-7H,5H2,1H3,(H,21,22)
InChIKeyDXBILRGUVROMMJ-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.90
Rot. Bonds2

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

6-methyl-4-[3-(trifluoromethyl)phenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-2-carboxylic acid (PubChem CID 71221501) has the molecular formula C15H11F3N2O2S and a molecular weight of 340.33 g/mol. Its IUPAC name is 6-methyl-4-[3-(trifluoromethyl)phenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-[3-(trifluoromethyl)phenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-2-carboxylic acid
PubChem CID71221501
Molecular FormulaC15H11F3N2O2S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC Name6-methyl-4-[3-(trifluoromethyl)phenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESCC1Cc2c(nc(C(=O)O)nc2-c2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C15H11F3N2O2S/c1-7-5-10-11(19-12(14(21)22)20-13(10)23-7)8-3-2-4-9(6-8)15(16,17)18/h2-4,6-7H,5H2,1H3,(H,21,22)
InChIKeyDXBILRGUVROMMJ-UHFFFAOYSA-N
XLogP3.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[3-(trifluoromethyl)phenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-methyl-4-[3-(trifluoromethyl)phenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-2-carboxylic acid (CID 71221501) is 6-methyl-4-[3-(trifluoromethyl)phenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-methyl-4-[3-(trifluoromethyl)phenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-methyl-4-[3-(trifluoromethyl)phenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-2-carboxylic acid is CC1Cc2c(nc(C(=O)O)nc2-c2cccc(C(F)(F)F)c2)S1.
What is the InChIKey of 6-methyl-4-[3-(trifluoromethyl)phenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-2-carboxylic acid?
The InChIKey is DXBILRGUVROMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O2S/c1-7-5-10-11(19-12(14(21)22)20-13(10)23-7)8-3-2-4-9(6-8)15(16,17)18/h2-4,6-7H,5H2,1H3,(H,21,22).
What are the key properties of 6-methyl-4-[3-(trifluoromethyl)phenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-2-carboxylic acid?
6-methyl-4-[3-(trifluoromethyl)phenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-2-carboxylic acid has a molecular weight of 340.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[3-(trifluoromethyl)phenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 71221501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).