1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone

C31H26ClFN2O4S — CID 167595084

About 1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone

1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone (PubChem CID 167595084) has the molecular formula C31H26ClFN2O4S and a molecular weight of 577.08 g/mol. Its IUPAC name is 1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone
• PubChem CID: 167595084
• Molecular Formula: C31H26ClFN2O4S
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.13
• IUPAC Name: 1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone
• SMILES: COCCn1c(Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)s2)nc2ccc(C(C)=O)cc21
• InChI: InChI=1S/C31H26ClFN2O4S/c1-18(36)19-7-11-25-26(15-19)35(13-14-37-3)29(34-25)17-21-9-12-28(40-21)22-5-4-6-27-30(22)39-31(2,38-27)23-10-8-20(32)16-24(23)33/h4-12,15-16H,13-14,17H2,1-3H3
• InChIKey: VHTSSVPZZMMWPI-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 62.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone?

The IUPAC name of 1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone (CID 167595084) is 1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone.

What is the SMILES notation for 1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone?

The canonical SMILES for 1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone is COCCn1c(Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)s2)nc2ccc(C(C)=O)cc21.

What is the InChIKey of 1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone?

The InChIKey is VHTSSVPZZMMWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN2O4S/c1-18(36)19-7-11-25-26(15-19)35(13-14-37-3)29(34-25)17-21-9-12-28(40-21)22-5-4-6-27-30(22)39-31(2,38-27)23-10-8-20(32)16-24(23)33/h4-12,15-16H,13-14,17H2,1-3H3.

What are the key properties of 1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone?

1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone has a molecular weight of 577.08 g/mol, XLogP of 7.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone is sourced from PubChem (CID 167595084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).