2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid

C12H9F3N2O2S2 — CID 66686991

IUPAC2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1ncnc2c(C3CC3)c(C(F)(F)F)sc12
InChIInChI=1S/C12H9F3N2O2S2/c13-12(14,15)10-7(5-1-2-5)8-9(21-10)11(17-4-16-8)20-3-6(18)19/h4-5H,1-3H2,(H,18,19)
InChIKeyCCIVFZSBGGHSSZ-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.76
Rot. Bonds4

About 2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid

2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 66686991) has the molecular formula C12H9F3N2O2S2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
PubChem CID66686991
Molecular FormulaC12H9F3N2O2S2
Molecular Weight334.34 g/mol
Exact Mass334.01
IUPAC Name2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1ncnc2c(C3CC3)c(C(F)(F)F)sc12
InChIInChI=1S/C12H9F3N2O2S2/c13-12(14,15)10-7(5-1-2-5)8-9(21-10)11(17-4-16-8)20-3-6(18)19/h4-5H,1-3H2,(H,18,19)
InChIKeyCCIVFZSBGGHSSZ-UHFFFAOYSA-N
XLogP3.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (CID 66686991) is 2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is O=C(O)CSc1ncnc2c(C3CC3)c(C(F)(F)F)sc12.
What is the InChIKey of 2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is CCIVFZSBGGHSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S2/c13-12(14,15)10-7(5-1-2-5)8-9(21-10)11(17-4-16-8)20-3-6(18)19/h4-5H,1-3H2,(H,18,19).
What are the key properties of 2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 334.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-cyclopropyl-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 66686991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).