6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H24N4O3S2 — CID 136850669

About 6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136850669) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136850669
• Molecular Formula: C18H24N4O3S2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.13
• IUPAC Name: 6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CS(=O)(=O)N1CCc2nc([C@@H]3CCCCN3Cc3cccs3)[nH]c(=O)c2C1
• InChI: InChI=1S/C18H24N4O3S2/c1-27(24,25)22-9-7-15-14(12-22)18(23)20-17(19-15)16-6-2-3-8-21(16)11-13-5-4-10-26-13/h4-5,10,16H,2-3,6-9,11-12H2,1H3,(H,19,20,23)/t16-/m0/s1
• InChIKey: XOPOZRWWRSSWHS-INIZCTEOSA-N
• XLogP: 1.88
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136850669) is 6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)N1CCc2nc([C@@H]3CCCCN3Cc3cccs3)[nH]c(=O)c2C1.

What is the InChIKey of 6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is XOPOZRWWRSSWHS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-27(24,25)22-9-7-15-14(12-22)18(23)20-17(19-15)16-6-2-3-8-21(16)11-13-5-4-10-26-13/h4-5,10,16H,2-3,6-9,11-12H2,1H3,(H,19,20,23)/t16-/m0/s1.

What are the key properties of 6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 408.55 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136850669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).