2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide

C30H38ClN7O6S — CID 166740225

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 166740225) has the molecular formula C30H38ClN7O6S and a molecular weight of 660.20 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 166740225
• Molecular Formula: C30H38ClN7O6S
• Molecular Weight: 660.20 g/mol
• Exact Mass: 659.23
• IUPAC Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• SMILES: C=NOCC(=O)NCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C30H38ClN7O6S/c1-19-20(2)45-30-27(19)28(22-5-7-23(31)8-6-22)35-24(29-37-36-21(3)38(29)30)17-25(39)33-9-11-41-13-15-43-16-14-42-12-10-34-26(40)18-44-32-4/h5-8,24H,4,9-18H2,1-3H3,(H,33,39)(H,34,40)/t24-/m0/s1
• InChIKey: ZUHUSLNWKQWMFK-DEOSSOPVSA-N
• XLogP: 3.10
• TPSA: 150.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.20
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 166740225) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide is C=NOCC(=O)NCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is ZUHUSLNWKQWMFK-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H38ClN7O6S/c1-19-20(2)45-30-27(19)28(22-5-7-23(31)8-6-22)35-24(29-37-36-21(3)38(29)30)17-25(39)33-9-11-41-13-15-43-16-14-42-12-10-34-26(40)18-44-32-4/h5-8,24H,4,9-18H2,1-3H3,(H,33,39)(H,34,40)/t24-/m0/s1.

What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 660.20 g/mol, XLogP of 3.10, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 166740225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).