3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one

C23H22N4O2S2 — CID 55602720

About 3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one

3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 55602720) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
• PubChem CID: 55602720
• Molecular Formula: C23H22N4O2S2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.12
• IUPAC Name: 3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
• SMILES: O=C(Cn1cnc2cc(-c3ccccc3)sc2c1=O)N1CCN(Cc2cccs2)CC1
• InChI: InChI=1S/C23H22N4O2S2/c28-21(26-10-8-25(9-11-26)14-18-7-4-12-30-18)15-27-16-24-19-13-20(31-22(19)23(27)29)17-5-2-1-3-6-17/h1-7,12-13,16H,8-11,14-15H2
• InChIKey: JSBXNERQRBFVKN-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 58.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?

The IUPAC name of 3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one (CID 55602720) is 3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for 3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one is O=C(Cn1cnc2cc(-c3ccccc3)sc2c1=O)N1CCN(Cc2cccs2)CC1.

What is the InChIKey of 3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?

The InChIKey is JSBXNERQRBFVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c28-21(26-10-8-25(9-11-26)14-18-7-4-12-30-18)15-27-16-24-19-13-20(31-22(19)23(27)29)17-5-2-1-3-6-17/h1-7,12-13,16H,8-11,14-15H2.

What are the key properties of 3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?

3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 450.59 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 55602720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).