3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid

C26H26ClN3O5S2 — CID 69274452

IUPAC3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(CS(=O)(=O)C4CCNCC4)cc32)sc1C(=O)O)c1ccccc1Cl
InChIInChI=1S/C26H26ClN3O5S2/c1-16(19-4-2-3-5-20(19)27)35-23-13-24(36-25(23)26(31)32)30-15-29-21-7-6-17(12-22(21)30)14-37(33,34)18-8-10-28-11-9-18/h2-7,12-13,15-16,18,28H,8-11,14H2,1H3,(H,31,32)/t16-/m1/s1
InChIKeyYIIZUJTYKWWBAJ-MRXNPFEDSA-N
MW560.10 g/mol
LogP5.25
Rot. Bonds8

About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid (PubChem CID 69274452) has the molecular formula C26H26ClN3O5S2 and a molecular weight of 560.10 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid
PubChem CID69274452
Molecular FormulaC26H26ClN3O5S2
Molecular Weight560.10 g/mol
Exact Mass559.10
IUPAC Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(CS(=O)(=O)C4CCNCC4)cc32)sc1C(=O)O)c1ccccc1Cl
InChIInChI=1S/C26H26ClN3O5S2/c1-16(19-4-2-3-5-20(19)27)35-23-13-24(36-25(23)26(31)32)30-15-29-21-7-6-17(12-22(21)30)14-37(33,34)18-8-10-28-11-9-18/h2-7,12-13,15-16,18,28H,8-11,14H2,1H3,(H,31,32)/t16-/m1/s1
InChIKeyYIIZUJTYKWWBAJ-MRXNPFEDSA-N
XLogP5.25
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.10
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid (CID 69274452) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid is C[C@@H](Oc1cc(-n2cnc3ccc(CS(=O)(=O)C4CCNCC4)cc32)sc1C(=O)O)c1ccccc1Cl.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid?
The InChIKey is YIIZUJTYKWWBAJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26ClN3O5S2/c1-16(19-4-2-3-5-20(19)27)35-23-13-24(36-25(23)26(31)32)30-15-29-21-7-6-17(12-22(21)30)14-37(33,34)18-8-10-28-11-9-18/h2-7,12-13,15-16,18,28H,8-11,14H2,1H3,(H,31,32)/t16-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid?
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 560.10 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 69274452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).