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

C20H28N4O3S2 — CID 136891310

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

2-[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136891310) has the molecular formula C20H28N4O3S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136891310
• Molecular Formula: C20H28N4O3S2
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.16
• IUPAC Name: 2-[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CC(C)S(=O)(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)CN(Cc2cccs2)CC3)C1
• InChI: InChI=1S/C20H28N4O3S2/c1-14(2)29(26,27)24-8-3-5-15(11-24)19-21-18-7-9-23(12-16-6-4-10-28-16)13-17(18)20(25)22-19/h4,6,10,14-15H,3,5,7-9,11-13H2,1-2H3,(H,21,22,25)/t15-/m0/s1
• InChIKey: HYGXQTNMJCHLLJ-HNNXBMFYSA-N
• XLogP: 2.31
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136891310) is 2-[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)S(=O)(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)CN(Cc2cccs2)CC3)C1.

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

The InChIKey is HYGXQTNMJCHLLJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N4O3S2/c1-14(2)29(26,27)24-8-3-5-15(11-24)19-21-18-7-9-23(12-16-6-4-10-28-16)13-17(18)20(25)22-19/h4,6,10,14-15H,3,5,7-9,11-13H2,1-2H3,(H,21,22,25)/t15-/m0/s1.

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

2-[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 436.60 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136891310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).