(12S)-12-ethyl-12-methyl-5-(2-morpholin-4-ium-4-ylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C18H27N4O2S2+ — CID 7632592

About (12S)-12-ethyl-12-methyl-5-(2-morpholin-4-ium-4-ylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

(12S)-12-ethyl-12-methyl-5-(2-morpholin-4-ium-4-ylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 7632592) has the molecular formula C18H27N4O2S2+ and a molecular weight of 395.57 g/mol. Its IUPAC name is (12S)-12-ethyl-12-methyl-5-(2-morpholin-4-ium-4-ylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

• Compound Name: (12S)-12-ethyl-12-methyl-5-(2-morpholin-4-ium-4-ylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
• PubChem CID: 7632592
• Molecular Formula: C18H27N4O2S2+
• Molecular Weight: 395.57 g/mol
• Exact Mass: 395.16
• IUPAC Name: (12S)-12-ethyl-12-methyl-5-(2-morpholin-4-ium-4-ylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
• SMILES: CC[C@@]1(C)Cc2c(sc3nc(SCC[NH+]4CCOCC4)nc(N)c23)CO1
• InChI: InChI=1S/C18H26N4O2S2/c1-3-18(2)10-12-13(11-24-18)26-16-14(12)15(19)20-17(21-16)25-9-6-22-4-7-23-8-5-22/h3-11H2,1-2H3,(H2,19,20,21)/p+1/t18-/m0/s1
• InChIKey: NNWSSICQTDRHBP-SFHVURJKSA-O
• XLogP: 1.52
• TPSA: 74.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.57
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (12S)-12-ethyl-12-methyl-5-(2-morpholin-4-ium-4-ylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 7632592) is (12S)-12-ethyl-12-methyl-5-(2-morpholin-4-ium-4-ylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

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

The canonical SMILES for (12S)-12-ethyl-12-methyl-5-(2-morpholin-4-ium-4-ylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CC[C@@]1(C)Cc2c(sc3nc(SCC[NH+]4CCOCC4)nc(N)c23)CO1.

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

The InChIKey is NNWSSICQTDRHBP-SFHVURJKSA-O. The full InChI is InChI=1S/C18H26N4O2S2/c1-3-18(2)10-12-13(11-24-18)26-16-14(12)15(19)20-17(21-16)25-9-6-22-4-7-23-8-5-22/h3-11H2,1-2H3,(H2,19,20,21)/p+1/t18-/m0/s1.

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

(12S)-12-ethyl-12-methyl-5-(2-morpholin-4-ium-4-ylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 395.57 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-12-ethyl-12-methyl-5-(2-morpholin-4-ium-4-ylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 7632592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).