4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid

C39H36N2O9S2 — CID 158814075

IUPAC4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid
SMILESCN(C)C(=O)c1sc2ccccc2c1OCCOc1ccc(C(=O)O)cc1.CN(C)C(=O)c1sc2ccccc2c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C20H19NO5S.C19H17NO4S/c1-21(2)19(22)18-17(15-5-3-4-6-16(15)27-18)26-12-11-25-14-9-7-13(8-10-14)20(23)24;1-20(2)18(21)17-16(14-8-3-4-9-15(14)25-17)24-11-12-6-5-7-13(10-12)19(22)23/h3-10H,11-12H2,1-2H3,(H,23,24);3-10H,11H2,1-2H3,(H,22,23)
InChIKeyIVAXCJPZIRAGKL-UHFFFAOYSA-N
MW740.86 g/mol
LogP7.64
Rot. Bonds12

About 4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid

4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid (PubChem CID 158814075) has the molecular formula C39H36N2O9S2 and a molecular weight of 740.86 g/mol. Its IUPAC name is 4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid
PubChem CID158814075
Molecular FormulaC39H36N2O9S2
Molecular Weight740.86 g/mol
Exact Mass740.19
IUPAC Name4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid
SMILESCN(C)C(=O)c1sc2ccccc2c1OCCOc1ccc(C(=O)O)cc1.CN(C)C(=O)c1sc2ccccc2c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C20H19NO5S.C19H17NO4S/c1-21(2)19(22)18-17(15-5-3-4-6-16(15)27-18)26-12-11-25-14-9-7-13(8-10-14)20(23)24;1-20(2)18(21)17-16(14-8-3-4-9-15(14)25-17)24-11-12-6-5-7-13(10-12)19(22)23/h3-10H,11-12H2,1-2H3,(H,23,24);3-10H,11H2,1-2H3,(H,22,23)
InChIKeyIVAXCJPZIRAGKL-UHFFFAOYSA-N
XLogP7.64
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.86
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid
CID 69121464
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
N,N-dimethyl-4-(2-phenoxyethoxy)benzamide
CID 28639806
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
3-[[(4-butoxybenzoyl)amino]methyl]-N,N-dimethylbenzamide
CID 46415615
4-phenylmethoxybenzoic acid
CID 68896574
3-chloro-N'-(4-phenylmethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 4933136
4-[3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carbonyl]benzonitrile
CID 11373984
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
N,N-dimethyl-3-phenylmethoxybenzamide
CID 8778645

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid (CID 158814075) is 4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid is CN(C)C(=O)c1sc2ccccc2c1OCCOc1ccc(C(=O)O)cc1.CN(C)C(=O)c1sc2ccccc2c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid?
The InChIKey is IVAXCJPZIRAGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S.C19H17NO4S/c1-21(2)19(22)18-17(15-5-3-4-6-16(15)27-18)26-12-11-25-14-9-7-13(8-10-14)20(23)24;1-20(2)18(21)17-16(14-8-3-4-9-15(14)25-17)24-11-12-6-5-7-13(10-12)19(22)23/h3-10H,11-12H2,1-2H3,(H,23,24);3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid?
4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid has a molecular weight of 740.86 g/mol, XLogP of 7.64, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 158814075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).