2-[(9S)-7-(4-chloro-2-methylphenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide

C21H20ClN3O2S — CID 73350914

About 2-[(9S)-7-(4-chloro-2-methylphenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide

2-[(9S)-7-(4-chloro-2-methylphenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide (PubChem CID 73350914) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chloro-2-methylphenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-chloro-2-methylphenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide
• PubChem CID: 73350914
• Molecular Formula: C21H20ClN3O2S
• Molecular Weight: 413.93 g/mol
• Exact Mass: 413.10
• IUPAC Name: 2-[(9S)-7-(4-chloro-2-methylphenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide
• SMILES: Cc1cc(Cl)ccc1C1=N[C@@H](CC(N)=O)c2onc(C)c2-c2sc(C)c(C)c21
• InChI: InChI=1S/C21H20ClN3O2S/c1-9-7-13(22)5-6-14(9)19-17-10(2)12(4)28-21(17)18-11(3)25-27-20(18)15(24-19)8-16(23)26/h5-7,15H,8H2,1-4H3,(H2,23,26)/t15-/m0/s1
• InChIKey: MCCFTCOHZYUCJM-HNNXBMFYSA-N
• XLogP: 5.06
• TPSA: 81.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.93
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chloro-2-methylphenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?

The IUPAC name of 2-[(9S)-7-(4-chloro-2-methylphenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide (CID 73350914) is 2-[(9S)-7-(4-chloro-2-methylphenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide.

What is the SMILES notation for 2-[(9S)-7-(4-chloro-2-methylphenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?

The canonical SMILES for 2-[(9S)-7-(4-chloro-2-methylphenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide is Cc1cc(Cl)ccc1C1=N[C@@H](CC(N)=O)c2onc(C)c2-c2sc(C)c(C)c21.

What is the InChIKey of 2-[(9S)-7-(4-chloro-2-methylphenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?

The InChIKey is MCCFTCOHZYUCJM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-9-7-13(22)5-6-14(9)19-17-10(2)12(4)28-21(17)18-11(3)25-27-20(18)15(24-19)8-16(23)26/h5-7,15H,8H2,1-4H3,(H2,23,26)/t15-/m0/s1.

What are the key properties of 2-[(9S)-7-(4-chloro-2-methylphenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?

2-[(9S)-7-(4-chloro-2-methylphenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide has a molecular weight of 413.93 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-chloro-2-methylphenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide is sourced from PubChem (CID 73350914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).