[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanethione

C37H45Cl2N5O2S — CID 18464750

About [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanethione

[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanethione (PubChem CID 18464750) has the molecular formula C37H45Cl2N5O2S and a molecular weight of 694.77 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanethione.

Molecular Properties

• Compound Name: [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanethione
• PubChem CID: 18464750
• Molecular Formula: C37H45Cl2N5O2S
• Molecular Weight: 694.77 g/mol
• Exact Mass: 693.27
• IUPAC Name: [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanethione
• SMILES: CCOCCn1c(N2CCCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=S)c4cc(C)ccc4OC)C3)CC2)nc2ccccc21
• InChI: InChI=1S/C37H45Cl2N5O2S/c1-4-46-23-22-44-33-9-6-5-8-32(33)40-36(44)42-17-7-16-41(20-21-42)18-14-37(28-11-12-30(38)31(39)25-28)15-19-43(26-37)35(47)29-24-27(2)10-13-34(29)45-3/h5-6,8-13,24-25H,4,7,14-23,26H2,1-3H3
• InChIKey: JWOUQAAGHGBKPH-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 46.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.77
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanethione?

The IUPAC name of [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanethione (CID 18464750) is [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanethione.

What is the SMILES notation for [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanethione?

The canonical SMILES for [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanethione is CCOCCn1c(N2CCCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=S)c4cc(C)ccc4OC)C3)CC2)nc2ccccc21.

What is the InChIKey of [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanethione?

The InChIKey is JWOUQAAGHGBKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45Cl2N5O2S/c1-4-46-23-22-44-33-9-6-5-8-32(33)40-36(44)42-17-7-16-41(20-21-42)18-14-37(28-11-12-30(38)31(39)25-28)15-19-43(26-37)35(47)29-24-27(2)10-13-34(29)45-3/h5-6,8-13,24-25H,4,7,14-23,26H2,1-3H3.

What are the key properties of [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanethione?

[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanethione has a molecular weight of 694.77 g/mol, XLogP of 7.62, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanethione is sourced from PubChem (CID 18464750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).