3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride

C17H19ClN4O2S2 — CID 119483247

About 3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride

3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride (PubChem CID 119483247) has the molecular formula C17H19ClN4O2S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride
• PubChem CID: 119483247
• Molecular Formula: C17H19ClN4O2S2
• Molecular Weight: 410.95 g/mol
• Exact Mass: 410.06
• IUPAC Name: 3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride
• SMILES: Cl.NCC1CCN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)C1
• InChI: InChI=1S/C17H18N4O2S2.ClH/c18-6-11-3-4-20(7-11)14(22)8-21-10-19-16-15(17(21)23)12(9-25-16)13-2-1-5-24-13;/h1-2,5,9-11H,3-4,6-8,18H2;1H
• InChIKey: ZLDCYHFKDZMOKX-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 81.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.95
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride?

The IUPAC name of 3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride (CID 119483247) is 3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride.

What is the SMILES notation for 3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride?

The canonical SMILES for 3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride is Cl.NCC1CCN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)C1.

What is the InChIKey of 3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride?

The InChIKey is ZLDCYHFKDZMOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2.ClH/c18-6-11-3-4-20(7-11)14(22)8-21-10-19-16-15(17(21)23)12(9-25-16)13-2-1-5-24-13;/h1-2,5,9-11H,3-4,6-8,18H2;1H.

What are the key properties of 3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride?

3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride has a molecular weight of 410.95 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 119483247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).