ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate

C17H15F3N4O2S2 — CID 46658781

IUPACethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccc(C(F)(F)F)cn3)nc(N)c2c1C
InChIInChI=1S/C17H15F3N4O2S2/c1-3-26-16(25)13-8(2)12-14(21)23-10(24-15(12)28-13)7-27-11-5-4-9(6-22-11)17(18,19)20/h4-6H,3,7H2,1-2H3,(H2,21,23,24)
InChIKeyGWDLCUJKFTZJAB-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.46
Rot. Bonds5

About ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 46658781) has the molecular formula C17H15F3N4O2S2 and a molecular weight of 428.46 g/mol. Its IUPAC name is ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID46658781
Molecular FormulaC17H15F3N4O2S2
Molecular Weight428.46 g/mol
Exact Mass428.06
IUPAC Nameethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccc(C(F)(F)F)cn3)nc(N)c2c1C
InChIInChI=1S/C17H15F3N4O2S2/c1-3-26-16(25)13-8(2)12-14(21)23-10(24-15(12)28-13)7-27-11-5-4-9(6-22-11)17(18,19)20/h4-6H,3,7H2,1-2H3,(H2,21,23,24)
InChIKeyGWDLCUJKFTZJAB-UHFFFAOYSA-N
XLogP4.46
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 46658781) is ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CSc3ccc(C(F)(F)F)cn3)nc(N)c2c1C.
What is the InChIKey of ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is GWDLCUJKFTZJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S2/c1-3-26-16(25)13-8(2)12-14(21)23-10(24-15(12)28-13)7-27-11-5-4-9(6-22-11)17(18,19)20/h4-6H,3,7H2,1-2H3,(H2,21,23,24).
What are the key properties of ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 428.46 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46658781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).