3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid

C27H28ClNO5S2 — CID 87489481

About 3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid

3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid (PubChem CID 87489481) has the molecular formula C27H28ClNO5S2 and a molecular weight of 546.11 g/mol. Its IUPAC name is 3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid
• PubChem CID: 87489481
• Molecular Formula: C27H28ClNO5S2
• Molecular Weight: 546.11 g/mol
• Exact Mass: 545.11
• IUPAC Name: 3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid
• SMILES: COc1ccc2nc(C)c(CC(C)C)c(OCc3ccc(-c4cc(C)sc4S(=O)(=O)O)c(Cl)c3)c2c1
• InChI: InChI=1S/C27H28ClNO5S2/c1-15(2)10-21-17(4)29-25-9-7-19(33-5)13-23(25)26(21)34-14-18-6-8-20(24(28)12-18)22-11-16(3)35-27(22)36(30,31)32/h6-9,11-13,15H,10,14H2,1-5H3,(H,30,31,32)
• InChIKey: PIIQLQZSCJVCTI-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 85.72 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	546.11
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid?

The IUPAC name of 3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid (CID 87489481) is 3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid.

What is the SMILES notation for 3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid?

The canonical SMILES for 3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid is COc1ccc2nc(C)c(CC(C)C)c(OCc3ccc(-c4cc(C)sc4S(=O)(=O)O)c(Cl)c3)c2c1.

What is the InChIKey of 3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid?

The InChIKey is PIIQLQZSCJVCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO5S2/c1-15(2)10-21-17(4)29-25-9-7-19(33-5)13-23(25)26(21)34-14-18-6-8-20(24(28)12-18)22-11-16(3)35-27(22)36(30,31)32/h6-9,11-13,15H,10,14H2,1-5H3,(H,30,31,32).

What are the key properties of 3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid?

3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid has a molecular weight of 546.11 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid is sourced from PubChem (CID 87489481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).