2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide

C48H48Cl2N6O4S2 — CID 158398498

About 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide

2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide (PubChem CID 158398498) has the molecular formula C48H48Cl2N6O4S2 and a molecular weight of 907.99 g/mol. Its IUPAC name is 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide
• PubChem CID: 158398498
• Molecular Formula: C48H48Cl2N6O4S2
• Molecular Weight: 907.99 g/mol
• Exact Mass: 906.26
• IUPAC Name: 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide
• SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2cn(C)c(=O)cc21.CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2cn(C)c(=O)cc21
• InChI: InChI=1S/2C24H24ClN3O2S/c2*1-5-26-20(29)11-19-17-10-21(30)28(4)12-18(17)24-22(13(2)14(3)31-24)23(27-19)15-6-8-16(25)9-7-15/h2*6-10,12,19H,5,11H2,1-4H3,(H,26,29)/t2*19-/m10/s1
• InChIKey: GXUUVXIQFVPLMZ-OYPHMNEHSA-N
• XLogP: 9.60
• TPSA: 126.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.99
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide?

The IUPAC name of 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide (CID 158398498) is 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide.

What is the SMILES notation for 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide?

The canonical SMILES for 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2cn(C)c(=O)cc21.CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2cn(C)c(=O)cc21.

What is the InChIKey of 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide?

The InChIKey is GXUUVXIQFVPLMZ-OYPHMNEHSA-N. The full InChI is InChI=1S/2C24H24ClN3O2S/c2*1-5-26-20(29)11-19-17-10-21(30)28(4)12-18(17)24-22(13(2)14(3)31-24)23(27-19)15-6-8-16(25)9-7-15/h2*6-10,12,19H,5,11H2,1-4H3,(H,26,29)/t2*19-/m10/s1.

What are the key properties of 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide?

2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide has a molecular weight of 907.99 g/mol, XLogP of 9.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide is sourced from PubChem (CID 158398498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).