methyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate

C16H12F3N3O2S2 — CID 75402358

IUPACmethyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(Sc3ccc(C(F)(F)F)cn3)c2c1C
InChIInChI=1S/C16H12F3N3O2S2/c1-7-11-13(25-10-5-4-9(6-20-10)16(17,18)19)21-8(2)22-14(11)26-12(7)15(23)24-3/h4-6H,1-3H3
InChIKeyITESLEFHAFJAPC-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.66
Rot. Bonds3

About methyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 75402358) has the molecular formula C16H12F3N3O2S2 and a molecular weight of 399.42 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID75402358
Molecular FormulaC16H12F3N3O2S2
Molecular Weight399.42 g/mol
Exact Mass399.03
IUPAC Namemethyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(Sc3ccc(C(F)(F)F)cn3)c2c1C
InChIInChI=1S/C16H12F3N3O2S2/c1-7-11-13(25-10-5-4-9(6-20-10)16(17,18)19)21-8(2)22-14(11)26-12(7)15(23)24-3/h4-6H,1-3H3
InChIKeyITESLEFHAFJAPC-UHFFFAOYSA-N
XLogP4.66
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 75402358) is methyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(Sc3ccc(C(F)(F)F)cn3)c2c1C.
What is the InChIKey of methyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ITESLEFHAFJAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S2/c1-7-11-13(25-10-5-4-9(6-20-10)16(17,18)19)21-8(2)22-14(11)26-12(7)15(23)24-3/h4-6H,1-3H3.
What are the key properties of methyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 75402358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).