4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine

C20H14F3N3OS2 — CID 118720397

IUPAC4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(CSc3cccc(C(F)(F)F)c3)nc3ccsc23)cn1
InChIInChI=1S/C20H14F3N3OS2/c1-27-17-6-5-12(10-24-17)18-19-15(7-8-28-19)25-16(26-18)11-29-14-4-2-3-13(9-14)20(21,22)23/h2-10H,11H2,1H3
InChIKeyIJYZVQZCVVXLHV-UHFFFAOYSA-N
MW433.48 g/mol
LogP6.07
Rot. Bonds5

About 4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine

4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine (PubChem CID 118720397) has the molecular formula C20H14F3N3OS2 and a molecular weight of 433.48 g/mol. Its IUPAC name is 4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine
PubChem CID118720397
Molecular FormulaC20H14F3N3OS2
Molecular Weight433.48 g/mol
Exact Mass433.05
IUPAC Name4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(CSc3cccc(C(F)(F)F)c3)nc3ccsc23)cn1
InChIInChI=1S/C20H14F3N3OS2/c1-27-17-6-5-12(10-24-17)18-19-15(7-8-28-19)25-16(26-18)11-29-14-4-2-3-13(9-14)20(21,22)23/h2-10H,11H2,1H3
InChIKeyIJYZVQZCVVXLHV-UHFFFAOYSA-N
XLogP6.07
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine?
The IUPAC name of 4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine (CID 118720397) is 4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine is COc1ccc(-c2nc(CSc3cccc(C(F)(F)F)c3)nc3ccsc23)cn1.
What is the InChIKey of 4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine?
The InChIKey is IJYZVQZCVVXLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3OS2/c1-27-17-6-5-12(10-24-17)18-19-15(7-8-28-19)25-16(26-18)11-29-14-4-2-3-13(9-14)20(21,22)23/h2-10H,11H2,1H3.
What are the key properties of 4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine?
4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine has a molecular weight of 433.48 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-3-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 118720397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).