2-[7-[3-[(2-chloroacetyl)amino]phenyl]-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]butanoic acid

C23H24ClN5O3S — CID 178022783

About 2-[7-[3-[(2-chloroacetyl)amino]phenyl]-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]butanoic acid

2-[7-[3-[(2-chloroacetyl)amino]phenyl]-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]butanoic acid (PubChem CID 178022783) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is 2-[7-[3-[(2-chloroacetyl)amino]phenyl]-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]butanoic acid.

Molecular Properties

• Compound Name: 2-[7-[3-[(2-chloroacetyl)amino]phenyl]-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]butanoic acid
• PubChem CID: 178022783
• Molecular Formula: C23H24ClN5O3S
• Molecular Weight: 486.00 g/mol
• Exact Mass: 485.13
• IUPAC Name: 2-[7-[3-[(2-chloroacetyl)amino]phenyl]-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]butanoic acid
• SMILES: CCC(C(=O)O)C1N=C(c2cccc(NC(=O)CCl)c2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C23H24ClN5O3S/c1-5-16(23(31)32)20-21-28-27-13(4)29(21)22-18(11(2)12(3)33-22)19(26-20)14-7-6-8-15(9-14)25-17(30)10-24/h6-9,16,20H,5,10H2,1-4H3,(H,25,30)(H,31,32)
• InChIKey: JFZKRYLCOSPZAN-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 109.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.00
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-[(2-chloroacetyl)amino]phenyl]-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]butanoic acid?

The IUPAC name of 2-[7-[3-[(2-chloroacetyl)amino]phenyl]-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]butanoic acid (CID 178022783) is 2-[7-[3-[(2-chloroacetyl)amino]phenyl]-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]butanoic acid.

What is the SMILES notation for 2-[7-[3-[(2-chloroacetyl)amino]phenyl]-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]butanoic acid?

The canonical SMILES for 2-[7-[3-[(2-chloroacetyl)amino]phenyl]-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]butanoic acid is CCC(C(=O)O)C1N=C(c2cccc(NC(=O)CCl)c2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of 2-[7-[3-[(2-chloroacetyl)amino]phenyl]-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]butanoic acid?

The InChIKey is JFZKRYLCOSPZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-5-16(23(31)32)20-21-28-27-13(4)29(21)22-18(11(2)12(3)33-22)19(26-20)14-7-6-8-15(9-14)25-17(30)10-24/h6-9,16,20H,5,10H2,1-4H3,(H,25,30)(H,31,32).

What are the key properties of 2-[7-[3-[(2-chloroacetyl)amino]phenyl]-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]butanoic acid?

2-[7-[3-[(2-chloroacetyl)amino]phenyl]-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]butanoic acid has a molecular weight of 486.00 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-[(2-chloroacetyl)amino]phenyl]-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]butanoic acid is sourced from PubChem (CID 178022783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).