2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C22H25N3O3S2 — CID 2488382

About 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2488382) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 2488382
• Molecular Formula: C22H25N3O3S2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.13
• IUPAC Name: 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nc2scc(-c3ccco3)c2c1=O
• InChI: InChI=1S/C22H25N3O3S2/c1-4-10-24-21(27)19-16(17-9-6-11-28-17)12-29-20(19)23-22(24)30-13-18(26)25-14(2)7-5-8-15(25)3/h4,6,9,11-12,14-15H,1,5,7-8,10,13H2,2-3H3/t14-,15-/m0/s1
• InChIKey: LLUQILNJWAXYQG-GJZGRUSLSA-N
• XLogP: 4.79
• TPSA: 68.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2488382) is 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nc2scc(-c3ccco3)c2c1=O.

What is the InChIKey of 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is LLUQILNJWAXYQG-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-4-10-24-21(27)19-16(17-9-6-11-28-17)12-29-20(19)23-22(24)30-13-18(26)25-14(2)7-5-8-15(25)3/h4,6,9,11-12,14-15H,1,5,7-8,10,13H2,2-3H3/t14-,15-/m0/s1.

What are the key properties of 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 443.59 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2488382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).