ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate

C18H22N6O2S — CID 133363896

IUPACethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCCC(c4n[nH]c(C)n4)C3)c2c1C
InChIInChI=1S/C18H22N6O2S/c1-4-26-18(25)14-10(2)13-16(19-9-20-17(13)27-14)24-7-5-6-12(8-24)15-21-11(3)22-23-15/h9,12H,4-8H2,1-3H3,(H,21,22,23)
InChIKeyIOOLTLIEUGHSEP-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.99
Rot. Bonds4

About ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133363896) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133363896
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Nameethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCCC(c4n[nH]c(C)n4)C3)c2c1C
InChIInChI=1S/C18H22N6O2S/c1-4-26-18(25)14-10(2)13-16(19-9-20-17(13)27-14)24-7-5-6-12(8-24)15-21-11(3)22-23-15/h9,12H,4-8H2,1-3H3,(H,21,22,23)
InChIKeyIOOLTLIEUGHSEP-UHFFFAOYSA-N
XLogP2.99
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-methyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4293981
ethyl 4-(4-ethoxypiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133271332
ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 24651537
ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24590018
ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 17422041
ethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133341842
ethyl 4-(4-benzoylpiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26035246
ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55485333
ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 35885013
5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 128732364
ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 138031352
ethyl 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 47807330

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 133363896) is ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N3CCCC(c4n[nH]c(C)n4)C3)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IOOLTLIEUGHSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-4-26-18(25)14-10(2)13-16(19-9-20-17(13)27-14)24-7-5-6-12(8-24)15-21-11(3)22-23-15/h9,12H,4-8H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 386.48 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133363896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).