(7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane

C18H22N2OS2 — CID 124912506

About (7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane

(7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane (PubChem CID 124912506) has the molecular formula C18H22N2OS2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane.

Molecular Properties

• Compound Name: (7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
• PubChem CID: 124912506
• Molecular Formula: C18H22N2OS2
• Molecular Weight: 346.52 g/mol
• Exact Mass: 346.12
• IUPAC Name: (7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
• SMILES: Cc1ccsc1CN1CC2(C[C@H](OCc3cccnc3)CS2)C1
• InChI: InChI=1S/C18H22N2OS2/c1-14-4-6-22-17(14)9-20-12-18(13-20)7-16(11-23-18)21-10-15-3-2-5-19-8-15/h2-6,8,16H,7,9-13H2,1H3/t16-/m0/s1
• InChIKey: NCVANPLLFSUNST-INIZCTEOSA-N
• XLogP: 3.73
• TPSA: 25.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.52
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?

The IUPAC name of (7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane (CID 124912506) is (7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane.

What is the SMILES notation for (7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?

The canonical SMILES for (7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane is Cc1ccsc1CN1CC2(C[C@H](OCc3cccnc3)CS2)C1.

What is the InChIKey of (7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?

The InChIKey is NCVANPLLFSUNST-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2OS2/c1-14-4-6-22-17(14)9-20-12-18(13-20)7-16(11-23-18)21-10-15-3-2-5-19-8-15/h2-6,8,16H,7,9-13H2,1H3/t16-/m0/s1.

What are the key properties of (7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?

(7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane has a molecular weight of 346.52 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane is sourced from PubChem (CID 124912506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).