3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid

C26H29ClN2O5S — CID 67585116

IUPAC3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid
SMILESCCCC(CC)c1nc(SCc2ccc(OC)cc2)c(C(=O)O)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C26H29ClN2O5S/c1-4-6-17(5-2)24-28-25(35-14-16-7-9-19(32-3)10-8-16)23(26(30)31)29(24)13-18-11-21-22(12-20(18)27)34-15-33-21/h7-12,17H,4-6,13-15H2,1-3H3,(H,30,31)
InChIKeyVCNMAPHUHPNEJS-UHFFFAOYSA-N
MW517.05 g/mol
LogP6.61
Rot. Bonds11

About 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid

3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid (PubChem CID 67585116) has the molecular formula C26H29ClN2O5S and a molecular weight of 517.05 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid
PubChem CID67585116
Molecular FormulaC26H29ClN2O5S
Molecular Weight517.05 g/mol
Exact Mass516.15
IUPAC Name3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid
SMILESCCCC(CC)c1nc(SCc2ccc(OC)cc2)c(C(=O)O)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C26H29ClN2O5S/c1-4-6-17(5-2)24-28-25(35-14-16-7-9-19(32-3)10-8-16)23(26(30)31)29(24)13-18-11-21-22(12-20(18)27)34-15-33-21/h7-12,17H,4-6,13-15H2,1-3H3,(H,30,31)
InChIKeyVCNMAPHUHPNEJS-UHFFFAOYSA-N
XLogP6.61
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate
CID 54005158
2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid
CID 21224817
5-(1-carboxypentylsulfanyl)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propylimidazole-4-carboxylic acid
CID 139821265
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid
CID 21479351
3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid
CID 21224865
methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-methoxyphenyl)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate
CID 139761015
3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid
CID 21476979
3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole
CID 58639226
3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid
CID 19609106
1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butan-1-ol
CID 68594297
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
N,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
CID 4088092

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid (CID 67585116) is 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid is CCCC(CC)c1nc(SCc2ccc(OC)cc2)c(C(=O)O)n1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid?
The InChIKey is VCNMAPHUHPNEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5S/c1-4-6-17(5-2)24-28-25(35-14-16-7-9-19(32-3)10-8-16)23(26(30)31)29(24)13-18-11-21-22(12-20(18)27)34-15-33-21/h7-12,17H,4-6,13-15H2,1-3H3,(H,30,31).
What are the key properties of 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid?
3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid has a molecular weight of 517.05 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-hexan-3-yl-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 67585116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).