2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

C22H23ClN6OS2 — CID 136915549

About 2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136915549) has the molecular formula C22H23ClN6OS2 and a molecular weight of 487.05 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
• PubChem CID: 136915549
• Molecular Formula: C22H23ClN6OS2
• Molecular Weight: 487.05 g/mol
• Exact Mass: 486.11
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
• SMILES: C[C@@H](c1nnc(SCc2nc3ccsc3c(=O)[nH]2)n1-c1ccc(Cl)cc1)N1CCCCC1
• InChI: InChI=1S/C22H23ClN6OS2/c1-14(28-10-3-2-4-11-28)20-26-27-22(29(20)16-7-5-15(23)6-8-16)32-13-18-24-17-9-12-31-19(17)21(30)25-18/h5-9,12,14H,2-4,10-11,13H2,1H3,(H,24,25,30)/t14-/m0/s1
• InChIKey: SOAXYVXQPWJYPL-AWEZNQCLSA-N
• XLogP: 5.06
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.05
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136915549) is 2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is C[C@@H](c1nnc(SCc2nc3ccsc3c(=O)[nH]2)n1-c1ccc(Cl)cc1)N1CCCCC1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?

The InChIKey is SOAXYVXQPWJYPL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23ClN6OS2/c1-14(28-10-3-2-4-11-28)20-26-27-22(29(20)16-7-5-15(23)6-8-16)32-13-18-24-17-9-12-31-19(17)21(30)25-18/h5-9,12,14H,2-4,10-11,13H2,1H3,(H,24,25,30)/t14-/m0/s1.

What are the key properties of 2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?

2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 487.05 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136915549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).