2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C19H21F3N2O3S2 — CID 155837044

About 2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155837044) has the molecular formula C19H21F3N2O3S2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155837044
• Molecular Formula: C19H21F3N2O3S2
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.09
• IUPAC Name: 2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(N2CC3(CCN(Cc4ccsc4)C3)CC2=O)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H20N2OS2.C2HF3O2/c1-13-2-3-16(22-13)19-12-17(8-15(19)20)5-6-18(11-17)9-14-4-7-21-10-14;3-2(4,5)1(6)7/h2-4,7,10H,5-6,8-9,11-12H2,1H3;(H,6,7)
• InChIKey: BXDJJCPZSJKGDK-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155837044) is 2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(N2CC3(CCN(Cc4ccsc4)C3)CC2=O)s1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is BXDJJCPZSJKGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS2.C2HF3O2/c1-13-2-3-16(22-13)19-12-17(8-15(19)20)5-6-18(11-17)9-14-4-7-21-10-14;3-2(4,5)1(6)7/h2-4,7,10H,5-6,8-9,11-12H2,1H3;(H,6,7).

What are the key properties of 2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 446.52 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).