methyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate

C20H21N3O2S — CID 1478193

IUPACmethyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C20H21N3O2S/c1-25-20(24)17-12-16-18(21-13-22-19(16)26-17)23-9-7-15(8-10-23)11-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3
InChIKeyWXGSTWTUMFGESK-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.94
Rot. Bonds4

About methyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 1478193) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID1478193
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Namemethyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C20H21N3O2S/c1-25-20(24)17-12-16-18(21-13-22-19(16)26-17)23-9-7-15(8-10-23)11-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3
InChIKeyWXGSTWTUMFGESK-UHFFFAOYSA-N
XLogP3.94
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 1478193) is methyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1.
What is the InChIKey of methyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WXGSTWTUMFGESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-25-20(24)17-12-16-18(21-13-22-19(16)26-17)23-9-7-15(8-10-23)11-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3.
What are the key properties of methyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 1478193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).