2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C21H23N4OS2+ — CID 11923667

About 2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 11923667) has the molecular formula C21H23N4OS2+ and a molecular weight of 411.58 g/mol. Its IUPAC name is 2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 11923667
• Molecular Formula: C21H23N4OS2+
• Molecular Weight: 411.58 g/mol
• Exact Mass: 411.13
• IUPAC Name: 2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: C[C@@H](c1nc2scc(-c3cccs3)c2c(=O)[nH]1)[NH+]1CCC[C@@H]1c1cccn1C
• InChI: InChI=1S/C21H22N4OS2/c1-13(25-10-4-7-16(25)15-6-3-9-24(15)2)19-22-20(26)18-14(12-28-21(18)23-19)17-8-5-11-27-17/h3,5-6,8-9,11-13,16H,4,7,10H2,1-2H3,(H,22,23,26)/p+1/t13-,16+/m0/s1
• InChIKey: YUQGDVFHHITOKI-XJKSGUPXSA-O
• XLogP: 3.53
• TPSA: 55.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.58
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 11923667) is 2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@@H](c1nc2scc(-c3cccs3)c2c(=O)[nH]1)[NH+]1CCC[C@@H]1c1cccn1C.

What is the InChIKey of 2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is YUQGDVFHHITOKI-XJKSGUPXSA-O. The full InChI is InChI=1S/C21H22N4OS2/c1-13(25-10-4-7-16(25)15-6-3-9-24(15)2)19-22-20(26)18-14(12-28-21(18)23-19)17-8-5-11-27-17/h3,5-6,8-9,11-13,16H,4,7,10H2,1-2H3,(H,22,23,26)/p+1/t13-,16+/m0/s1.

What are the key properties of 2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?

2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 411.58 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 11923667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).