4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid

C19H19ClO7S — CID 67430622

About 4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid

4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid (PubChem CID 67430622) has the molecular formula C19H19ClO7S and a molecular weight of 426.87 g/mol. Its IUPAC name is 4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid
• PubChem CID: 67430622
• Molecular Formula: C19H19ClO7S
• Molecular Weight: 426.87 g/mol
• Exact Mass: 426.05
• IUPAC Name: 4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid
• SMILES: C[C@@H](Oc1c(C(=O)OC(C)(C)C)sc(C(=O)O)c1C(=O)O)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClO7S/c1-9(10-7-5-6-8-11(10)20)26-13-12(16(21)22)14(17(23)24)28-15(13)18(25)27-19(2,3)4/h5-9H,1-4H3,(H,21,22)(H,23,24)/t9-/m1/s1
• InChIKey: DZLQFKINDFLHFS-SECBINFHSA-N
• XLogP: 4.89
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.87
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid?

The IUPAC name of 4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid (CID 67430622) is 4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid.

What is the SMILES notation for 4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid?

The canonical SMILES for 4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid is C[C@@H](Oc1c(C(=O)OC(C)(C)C)sc(C(=O)O)c1C(=O)O)c1ccccc1Cl.

What is the InChIKey of 4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid?

The InChIKey is DZLQFKINDFLHFS-SECBINFHSA-N. The full InChI is InChI=1S/C19H19ClO7S/c1-9(10-7-5-6-8-11(10)20)26-13-12(16(21)22)14(17(23)24)28-15(13)18(25)27-19(2,3)4/h5-9H,1-4H3,(H,21,22)(H,23,24)/t9-/m1/s1.

What are the key properties of 4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid?

4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid has a molecular weight of 426.87 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2,3-dicarboxylic acid is sourced from PubChem (CID 67430622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).