ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C16H20ClN3O2S — CID 2526717

IUPACethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN3CCCCC3)nc(Cl)c2c1C
InChIInChI=1S/C16H20ClN3O2S/c1-3-22-16(21)13-10(2)12-14(17)18-11(19-15(12)23-13)9-20-7-5-4-6-8-20/h3-9H2,1-2H3
InChIKeyZIBVUALUJLHONX-UHFFFAOYSA-N
MW353.88 g/mol
LogP3.82
Rot. Bonds4

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

ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2526717) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2526717
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Nameethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN3CCCCC3)nc(Cl)c2c1C
InChIInChI=1S/C16H20ClN3O2S/c1-3-22-16(21)13-10(2)12-14(17)18-11(19-15(12)23-13)9-20-7-5-4-6-8-20/h3-9H2,1-2H3
InChIKeyZIBVUALUJLHONX-UHFFFAOYSA-N
XLogP3.82
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 2526717) is ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CN3CCCCC3)nc(Cl)c2c1C.
What is the InChIKey of ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZIBVUALUJLHONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-3-22-16(21)13-10(2)12-14(17)18-11(19-15(12)23-13)9-20-7-5-4-6-8-20/h3-9H2,1-2H3.
What are the key properties of ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 353.88 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2526717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).