5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione

C27H29ClN2S2 — CID 135528118

About 5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione

5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione (PubChem CID 135528118) has the molecular formula C27H29ClN2S2 and a molecular weight of 481.13 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione
• PubChem CID: 135528118
• Molecular Formula: C27H29ClN2S2
• Molecular Weight: 481.13 g/mol
• Exact Mass: 480.15
• IUPAC Name: 5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione
• SMILES: CCCCCCc1ccc(CCc2cc3c(s2)NC(=S)CN=C3c2ccccc2Cl)cc1
• InChI: InChI=1S/C27H29ClN2S2/c1-2-3-4-5-8-19-11-13-20(14-12-19)15-16-21-17-23-26(22-9-6-7-10-24(22)28)29-18-25(31)30-27(23)32-21/h6-7,9-14,17H,2-5,8,15-16,18H2,1H3,(H,30,31)
• InChIKey: XGVWJEBHDIUNIY-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.13
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione?

The IUPAC name of 5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione (CID 135528118) is 5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione.

What is the SMILES notation for 5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione?

The canonical SMILES for 5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione is CCCCCCc1ccc(CCc2cc3c(s2)NC(=S)CN=C3c2ccccc2Cl)cc1.

What is the InChIKey of 5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione?

The InChIKey is XGVWJEBHDIUNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2S2/c1-2-3-4-5-8-19-11-13-20(14-12-19)15-16-21-17-23-26(22-9-6-7-10-24(22)28)29-18-25(31)30-27(23)32-21/h6-7,9-14,17H,2-5,8,15-16,18H2,1H3,(H,30,31).

What are the key properties of 5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione?

5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione has a molecular weight of 481.13 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione is sourced from PubChem (CID 135528118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).