3-[2-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]ethyl]benzenethiol

C33H35N5S — CID 91537053

About 3-[2-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]ethyl]benzenethiol

3-[2-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]ethyl]benzenethiol (PubChem CID 91537053) has the molecular formula C33H35N5S and a molecular weight of 533.75 g/mol. Its IUPAC name is 3-[2-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]ethyl]benzenethiol.

Molecular Properties

• Compound Name: 3-[2-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]ethyl]benzenethiol
• PubChem CID: 91537053
• Molecular Formula: C33H35N5S
• Molecular Weight: 533.75 g/mol
• Exact Mass: 533.26
• IUPAC Name: 3-[2-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]ethyl]benzenethiol
• SMILES: Sc1cccc(CCNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c1
• InChI: InChI=1S/C33H35N5S/c39-28-9-3-6-24(20-28)17-19-34-21-25-13-15-26(16-14-25)22-38(23-32-36-29-10-1-2-11-30(29)37-32)31-12-4-7-27-8-5-18-35-33(27)31/h1-3,5-6,8-11,13-16,18,20,31,34,39H,4,7,12,17,19,21-23H2,(H,36,37)
• InChIKey: XSCJRWPTYYKUGB-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 56.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.75
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]ethyl]benzenethiol?

The IUPAC name of 3-[2-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]ethyl]benzenethiol (CID 91537053) is 3-[2-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]ethyl]benzenethiol.

What is the SMILES notation for 3-[2-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]ethyl]benzenethiol?

The canonical SMILES for 3-[2-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]ethyl]benzenethiol is Sc1cccc(CCNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c1.

What is the InChIKey of 3-[2-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]ethyl]benzenethiol?

The InChIKey is XSCJRWPTYYKUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5S/c39-28-9-3-6-24(20-28)17-19-34-21-25-13-15-26(16-14-25)22-38(23-32-36-29-10-1-2-11-30(29)37-32)31-12-4-7-27-8-5-18-35-33(27)31/h1-3,5-6,8-11,13-16,18,20,31,34,39H,4,7,12,17,19,21-23H2,(H,36,37).

What are the key properties of 3-[2-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]ethyl]benzenethiol?

3-[2-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]ethyl]benzenethiol has a molecular weight of 533.75 g/mol, XLogP of 6.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]ethyl]benzenethiol is sourced from PubChem (CID 91537053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).