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

C17H23N3O2S2 — CID 2015752

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

5-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]pentan-2-one (PubChem CID 2015752) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 5-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]pentan-2-one.

Molecular Properties

• Compound Name: 5-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]pentan-2-one
• PubChem CID: 2015752
• Molecular Formula: C17H23N3O2S2
• Molecular Weight: 365.52 g/mol
• Exact Mass: 365.12
• IUPAC Name: 5-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]pentan-2-one
• SMILES: CC[C@@]1(C)Cc2c(sc3nc(SCCCC(C)=O)nc(N)c23)CO1
• InChI: InChI=1S/C17H23N3O2S2/c1-4-17(3)8-11-12(9-22-17)24-15-13(11)14(18)19-16(20-15)23-7-5-6-10(2)21/h4-9H2,1-3H3,(H2,18,19,20)/t17-/m0/s1
• InChIKey: OTDCLHKOLCHFQZ-KRWDZBQOSA-N
• XLogP: 3.98
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.52
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]pentan-2-one (CID 2015752) is 5-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]pentan-2-one.

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

The canonical SMILES for 5-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]pentan-2-one is CC[C@@]1(C)Cc2c(sc3nc(SCCCC(C)=O)nc(N)c23)CO1.

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

The InChIKey is OTDCLHKOLCHFQZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-4-17(3)8-11-12(9-22-17)24-15-13(11)14(18)19-16(20-15)23-7-5-6-10(2)21/h4-9H2,1-3H3,(H2,18,19,20)/t17-/m0/s1.

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

5-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]pentan-2-one has a molecular weight of 365.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]pentan-2-one is sourced from PubChem (CID 2015752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).