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

C31H26ClFN2O5S — CID 156813732

IUPACmethyl 2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)s2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C31H26ClFN2O5S/c1-31(22-10-8-19(32)16-23(22)33)39-26-6-4-5-21(29(26)40-31)27-12-9-20(41-27)17-28-34-24-11-7-18(30(36)38-3)15-25(24)35(28)13-14-37-2/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyTVTQJKHPVVPXAY-UHFFFAOYSA-N
MW593.08 g/mol
LogP7.23
Rot. Bonds8

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

methyl 2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 156813732) has the molecular formula C31H26ClFN2O5S and a molecular weight of 593.08 g/mol. Its IUPAC name is methyl 2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID156813732
Molecular FormulaC31H26ClFN2O5S
Molecular Weight593.08 g/mol
Exact Mass592.12
IUPAC Namemethyl 2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)s2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C31H26ClFN2O5S/c1-31(22-10-8-19(32)16-23(22)33)39-26-6-4-5-21(29(26)40-31)27-12-9-20(41-27)17-28-34-24-11-7-18(30(36)38-3)15-25(24)35(28)13-14-37-2/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyTVTQJKHPVVPXAY-UHFFFAOYSA-N
XLogP7.23
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 156813732) is methyl 2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)s2)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is TVTQJKHPVVPXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN2O5S/c1-31(22-10-8-19(32)16-23(22)33)39-26-6-4-5-21(29(26)40-31)27-12-9-20(41-27)17-28-34-24-11-7-18(30(36)38-3)15-25(24)35(28)13-14-37-2/h4-12,15-16H,13-14,17H2,1-3H3.
What are the key properties of methyl 2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
methyl 2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 593.08 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 156813732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).