2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium

C17H27N4OS2+ — CID 2011240

About 2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium

2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium (PubChem CID 2011240) has the molecular formula C17H27N4OS2+ and a molecular weight of 367.56 g/mol. Its IUPAC name is 2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium
• PubChem CID: 2011240
• Molecular Formula: C17H27N4OS2+
• Molecular Weight: 367.56 g/mol
• Exact Mass: 367.16
• IUPAC Name: 2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium
• SMILES: CC[C@@]1(C)Cc2c(sc3nc(SC)nc(NCC[NH+](C)C)c23)CO1
• InChI: InChI=1S/C17H26N4OS2/c1-6-17(2)9-11-12(10-22-17)24-15-13(11)14(18-7-8-21(3)4)19-16(20-15)23-5/h6-10H2,1-5H3,(H,18,19,20)/p+1/t17-/m0/s1
• InChIKey: XWAXCWGQTKUVOV-KRWDZBQOSA-O
• XLogP: 2.21
• TPSA: 51.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.56
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium?

The IUPAC name of 2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium (CID 2011240) is 2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium.

What is the SMILES notation for 2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium?

The canonical SMILES for 2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium is CC[C@@]1(C)Cc2c(sc3nc(SC)nc(NCC[NH+](C)C)c23)CO1.

What is the InChIKey of 2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium?

The InChIKey is XWAXCWGQTKUVOV-KRWDZBQOSA-O. The full InChI is InChI=1S/C17H26N4OS2/c1-6-17(2)9-11-12(10-22-17)24-15-13(11)14(18-7-8-21(3)4)19-16(20-15)23-5/h6-10H2,1-5H3,(H,18,19,20)/p+1/t17-/m0/s1.

What are the key properties of 2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium?

2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium has a molecular weight of 367.56 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 2011240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).