6-chloro-3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-1-benzothiophene-2-carboxylic acid

C28H28ClNO5S — CID 59820030

About 6-chloro-3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-1-benzothiophene-2-carboxylic acid

6-chloro-3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-1-benzothiophene-2-carboxylic acid (PubChem CID 59820030) has the molecular formula C28H28ClNO5S and a molecular weight of 526.05 g/mol. Its IUPAC name is 6-chloro-3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-1-benzothiophene-2-carboxylic acid
• PubChem CID: 59820030
• Molecular Formula: C28H28ClNO5S
• Molecular Weight: 526.05 g/mol
• Exact Mass: 525.14
• IUPAC Name: 6-chloro-3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-1-benzothiophene-2-carboxylic acid
• SMILES: Cc1ccc(-c2nc(CO[C@H]3CCC[C@@H](COc4c(C(=O)O)sc5cc(Cl)ccc45)C3)c(C)o2)cc1
• InChI: InChI=1S/C28H28ClNO5S/c1-16-6-8-19(9-7-16)27-30-23(17(2)35-27)15-33-21-5-3-4-18(12-21)14-34-25-22-11-10-20(29)13-24(22)36-26(25)28(31)32/h6-11,13,18,21H,3-5,12,14-15H2,1-2H3,(H,31,32)/t18-,21+/m1/s1
• InChIKey: PFEVZXBKRTXWBV-NQIIRXRSSA-N
• XLogP: 7.68
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.05
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-1-benzothiophene-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-1-benzothiophene-2-carboxylic acid (CID 59820030) is 6-chloro-3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-1-benzothiophene-2-carboxylic acid is Cc1ccc(-c2nc(CO[C@H]3CCC[C@@H](COc4c(C(=O)O)sc5cc(Cl)ccc45)C3)c(C)o2)cc1.

What is the InChIKey of 6-chloro-3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-1-benzothiophene-2-carboxylic acid?

The InChIKey is PFEVZXBKRTXWBV-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H28ClNO5S/c1-16-6-8-19(9-7-16)27-30-23(17(2)35-27)15-33-21-5-3-4-18(12-21)14-34-25-22-11-10-20(29)13-24(22)36-26(25)28(31)32/h6-11,13,18,21H,3-5,12,14-15H2,1-2H3,(H,31,32)/t18-,21+/m1/s1.

What are the key properties of 6-chloro-3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-1-benzothiophene-2-carboxylic acid?

6-chloro-3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-1-benzothiophene-2-carboxylic acid has a molecular weight of 526.05 g/mol, XLogP of 7.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 59820030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).