1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C22H25N3OS2 — CID 2417436

IUPAC1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCCc1cc2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C22H25N3OS2/c1-2-18-13-19-21(23-15-24-22(19)28-18)27-14-20(26)25-10-8-17(9-11-25)12-16-6-4-3-5-7-16/h3-7,13,15,17H,2,8-12,14H2,1H3
InChIKeyXTVHTUHHCMHTKM-UHFFFAOYSA-N
MW411.60 g/mol
LogP4.83
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 2417436) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID2417436
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCCc1cc2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C22H25N3OS2/c1-2-18-13-19-21(23-15-24-22(19)28-18)27-14-20(26)25-10-8-17(9-11-25)12-16-6-4-3-5-7-16/h3-7,13,15,17H,2,8-12,14H2,1H3
InChIKeyXTVHTUHHCMHTKM-UHFFFAOYSA-N
XLogP4.83
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 2707951
2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 27927259
1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone
CID 43955127
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 27927265
1-(4-benzylpiperidin-1-yl)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 39081904
N-cyclopropyl-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 9265700
2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 6458768
1-(4-benzylpiperidin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 78760913
1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706744
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 21062631
2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 35477134

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 2417436) is 1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is CCc1cc2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ncnc2s1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is XTVHTUHHCMHTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-2-18-13-19-21(23-15-24-22(19)28-18)27-14-20(26)25-10-8-17(9-11-25)12-16-6-4-3-5-7-16/h3-7,13,15,17H,2,8-12,14H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 411.60 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 2417436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).