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

C17H25N3O2S2 — CID 2038001

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

2-[[(12S)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethanol (PubChem CID 2038001) has the molecular formula C17H25N3O2S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 2-[[(12S)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[(12S)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethanol
• PubChem CID: 2038001
• Molecular Formula: C17H25N3O2S2
• Molecular Weight: 367.54 g/mol
• Exact Mass: 367.14
• IUPAC Name: 2-[[(12S)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethanol
• SMILES: CC[C@@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCCO)c23)CO1
• InChI: InChI=1S/C17H25N3O2S2/c1-5-17(4)8-11-12(9-22-17)24-15-13(11)14(18-6-7-21)19-16(20-15)23-10(2)3/h10,21H,5-9H2,1-4H3,(H,18,19,20)/t17-/m0/s1
• InChIKey: WEZLTWVBQWSHJR-KRWDZBQOSA-N
• XLogP: 3.84
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.54
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[(12S)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethanol (CID 2038001) is 2-[[(12S)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethanol.

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

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

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

The InChIKey is WEZLTWVBQWSHJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25N3O2S2/c1-5-17(4)8-11-12(9-22-17)24-15-13(11)14(18-6-7-21)19-16(20-15)23-10(2)3/h10,21H,5-9H2,1-4H3,(H,18,19,20)/t17-/m0/s1.

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

2-[[(12S)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethanol has a molecular weight of 367.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(12S)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethanol is sourced from PubChem (CID 2038001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).