[4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate

C32H31FN2O3S — CID 67158672

About [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate

[4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 67158672) has the molecular formula C32H31FN2O3S and a molecular weight of 542.68 g/mol. Its IUPAC name is [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate
• PubChem CID: 67158672
• Molecular Formula: C32H31FN2O3S
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.20
• IUPAC Name: [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate
• SMILES: COc1cc(OC(=O)c2cccs2)ccc1-c1ccc2c(c1C(N)c1cc(F)ccc1C)C(C)=CC(C)(C)N2
• InChI: InChI=1S/C32H31FN2O3S/c1-18-8-9-20(33)15-24(18)30(34)29-23(12-13-25-28(29)19(2)17-32(3,4)35-25)22-11-10-21(16-26(22)37-5)38-31(36)27-7-6-14-39-27/h6-17,30,35H,34H2,1-5H3
• InChIKey: HWWULBUPVOTNAG-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 73.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate?

The IUPAC name of [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate (CID 67158672) is [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate.

What is the SMILES notation for [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate?

The canonical SMILES for [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate is COc1cc(OC(=O)c2cccs2)ccc1-c1ccc2c(c1C(N)c1cc(F)ccc1C)C(C)=CC(C)(C)N2.

What is the InChIKey of [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate?

The InChIKey is HWWULBUPVOTNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O3S/c1-18-8-9-20(33)15-24(18)30(34)29-23(12-13-25-28(29)19(2)17-32(3,4)35-25)22-11-10-21(16-26(22)37-5)38-31(36)27-7-6-14-39-27/h6-17,30,35H,34H2,1-5H3.

What are the key properties of [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate?

[4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 542.68 g/mol, XLogP of 7.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 67158672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).