2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide

C36H31ClF3N3O5S — CID 167571402

IUPAC2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESC=S(=O)(NC(=O)c1ccc2nc(Cc3c(F)cc(-c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)cc3F)n(CCOC)c2c1)C1CC1
InChIInChI=1S/C36H31ClF3N3O5S/c1-36(26-11-8-22(37)18-29(26)40)47-32-6-4-5-24(34(32)48-36)21-15-27(38)25(28(39)16-21)19-33-41-30-12-7-20(17-31(30)43(33)13-14-46-2)35(44)42-49(3,45)23-9-10-23/h4-8,11-12,15-18,23H,3,9-10,13-14,19H2,1-2H3,(H,42,44,45)
InChIKeyARHDFQDUGVXIMD-UHFFFAOYSA-N
MW710.17 g/mol
LogP7.18
Rot. Bonds10

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide (PubChem CID 167571402) has the molecular formula C36H31ClF3N3O5S and a molecular weight of 710.17 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide
PubChem CID167571402
Molecular FormulaC36H31ClF3N3O5S
Molecular Weight710.17 g/mol
Exact Mass709.16
IUPAC Name2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESC=S(=O)(NC(=O)c1ccc2nc(Cc3c(F)cc(-c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)cc3F)n(CCOC)c2c1)C1CC1
InChIInChI=1S/C36H31ClF3N3O5S/c1-36(26-11-8-22(37)18-29(26)40)47-32-6-4-5-24(34(32)48-36)21-15-27(38)25(28(39)16-21)19-33-41-30-12-7-20(17-31(30)43(33)13-14-46-2)35(44)42-49(3,45)23-9-10-23/h4-8,11-12,15-18,23H,3,9-10,13-14,19H2,1-2H3,(H,42,44,45)
InChIKeyARHDFQDUGVXIMD-UHFFFAOYSA-N
XLogP7.18
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.17
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide (CID 167571402) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide is C=S(=O)(NC(=O)c1ccc2nc(Cc3c(F)cc(-c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)cc3F)n(CCOC)c2c1)C1CC1.
What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide?
The InChIKey is ARHDFQDUGVXIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClF3N3O5S/c1-36(26-11-8-22(37)18-29(26)40)47-32-6-4-5-24(34(32)48-36)21-15-27(38)25(28(39)16-21)19-33-41-30-12-7-20(17-31(30)43(33)13-14-46-2)35(44)42-49(3,45)23-9-10-23/h4-8,11-12,15-18,23H,3,9-10,13-14,19H2,1-2H3,(H,42,44,45).
What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide?
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide has a molecular weight of 710.17 g/mol, XLogP of 7.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(2-methoxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 167571402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).