ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate

C17H23N3O2S — CID 4084525

IUPACethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCCCC3C)c2c1C
InChIInChI=1S/C17H23N3O2S/c1-5-22-17(21)14-11(3)13-15(18-12(4)19-16(13)23-14)20-9-7-6-8-10(20)2/h10H,5-9H2,1-4H3
InChIKeyWXHATIKFEHRENZ-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.86
Rot. Bonds3

About ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4084525) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4084525
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Nameethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCCCC3C)c2c1C
InChIInChI=1S/C17H23N3O2S/c1-5-22-17(21)14-11(3)13-15(18-12(4)19-16(13)23-14)20-9-7-6-8-10(20)2/h10H,5-9H2,1-4H3
InChIKeyWXHATIKFEHRENZ-UHFFFAOYSA-N
XLogP3.86
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 4084525) is ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(N3CCCCC3C)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WXHATIKFEHRENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-5-22-17(21)14-11(3)13-15(18-12(4)19-16(13)23-14)20-9-7-6-8-10(20)2/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 333.46 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4084525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).