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

C15H18ClN3O2S — CID 82065875

IUPACethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(Cl)nc(N3CCC(C)CC3)c12
InChIInChI=1S/C15H18ClN3O2S/c1-3-21-14(20)10-8-22-13-11(10)12(17-15(16)18-13)19-6-4-9(2)5-7-19/h8-9H,3-7H2,1-2H3
InChIKeySULMGHJFSBWFSE-UHFFFAOYSA-N
MW339.85 g/mol
LogP3.76
Rot. Bonds3

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

ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 82065875) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID82065875
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Nameethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(Cl)nc(N3CCC(C)CC3)c12
InChIInChI=1S/C15H18ClN3O2S/c1-3-21-14(20)10-8-22-13-11(10)12(17-15(16)18-13)19-6-4-9(2)5-7-19/h8-9H,3-7H2,1-2H3
InChIKeySULMGHJFSBWFSE-UHFFFAOYSA-N
XLogP3.76
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate (CID 82065875) is ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(Cl)nc(N3CCC(C)CC3)c12.
What is the InChIKey of ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is SULMGHJFSBWFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-3-21-14(20)10-8-22-13-11(10)12(17-15(16)18-13)19-6-4-9(2)5-7-19/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 339.85 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 82065875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).