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-[(1E)-1-hydroxyimino-3H-2-benzofuran-5-yl]acetamide

C27H23ClN6O3S — CID 164786020

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-[(1E)-1-hydroxyimino-3H-2-benzofuran-5-yl]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-[(1E)-1-hydroxyimino-3H-2-benzofuran-5-yl]acetamide (PubChem CID 164786020) has the molecular formula C27H23ClN6O3S and a molecular weight of 547.04 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-[(1E)-1-hydroxyimino-3H-2-benzofuran-5-yl]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-[(1E)-1-hydroxyimino-3H-2-benzofuran-5-yl]acetamide
• PubChem CID: 164786020
• Molecular Formula: C27H23ClN6O3S
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.12
• 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-[(1E)-1-hydroxyimino-3H-2-benzofuran-5-yl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc3c(c1)CO/C3=N/O)c1nnc(C)n1-2
• InChI: InChI=1S/C27H23ClN6O3S/c1-13-14(2)38-27-23(13)24(16-4-6-18(28)7-5-16)30-21(25-32-31-15(3)34(25)27)11-22(35)29-19-8-9-20-17(10-19)12-37-26(20)33-36/h4-10,21,36H,11-12H2,1-3H3,(H,29,35)/b33-26+/t21-/m0/s1
• InChIKey: RMBPPRWDWWNWGV-BPOZMFCZSA-N
• XLogP: 5.49
• TPSA: 113.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[(1E)-1-hydroxyimino-3H-2-benzofuran-5-yl]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-[(1E)-1-hydroxyimino-3H-2-benzofuran-5-yl]acetamide (CID 164786020) 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-[(1E)-1-hydroxyimino-3H-2-benzofuran-5-yl]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-[(1E)-1-hydroxyimino-3H-2-benzofuran-5-yl]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-[(1E)-1-hydroxyimino-3H-2-benzofuran-5-yl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc3c(c1)CO/C3=N/O)c1nnc(C)n1-2.

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-[(1E)-1-hydroxyimino-3H-2-benzofuran-5-yl]acetamide?

The InChIKey is RMBPPRWDWWNWGV-BPOZMFCZSA-N. The full InChI is InChI=1S/C27H23ClN6O3S/c1-13-14(2)38-27-23(13)24(16-4-6-18(28)7-5-16)30-21(25-32-31-15(3)34(25)27)11-22(35)29-19-8-9-20-17(10-19)12-37-26(20)33-36/h4-10,21,36H,11-12H2,1-3H3,(H,29,35)/b33-26+/t21-/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-[(1E)-1-hydroxyimino-3H-2-benzofuran-5-yl]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-[(1E)-1-hydroxyimino-3H-2-benzofuran-5-yl]acetamide has a molecular weight of 547.04 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(1E)-1-hydroxyimino-3H-2-benzofuran-5-yl]acetamide is sourced from PubChem (CID 164786020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).