2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one

C20H22N4O2S2 — CID 3245743

IUPAC2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
SMILESCC1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccn1
InChIInChI=1S/C20H22N4O2S2/c1-14-6-3-5-10-23(14)17(25)13-28-20-22-16-8-11-27-18(16)19(26)24(20)12-15-7-2-4-9-21-15/h2,4,7-9,11,14H,3,5-6,10,12-13H2,1H3
InChIKeyWPXCTHANIZEFGH-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.39
Rot. Bonds5

About 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one

2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 3245743) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID3245743
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
SMILESCC1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccn1
InChIInChI=1S/C20H22N4O2S2/c1-14-6-3-5-10-23(14)17(25)13-28-20-22-16-8-11-27-18(16)19(26)24(20)12-15-7-2-4-9-21-15/h2,4,7-9,11,14H,3,5-6,10,12-13H2,1H3
InChIKeyWPXCTHANIZEFGH-UHFFFAOYSA-N
XLogP3.39
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one (CID 3245743) is 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one is CC1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccn1.
What is the InChIKey of 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is WPXCTHANIZEFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-14-6-3-5-10-23(14)17(25)13-28-20-22-16-8-11-27-18(16)19(26)24(20)12-15-7-2-4-9-21-15/h2,4,7-9,11,14H,3,5-6,10,12-13H2,1H3.
What are the key properties of 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 414.56 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3245743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).