2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide

C32H32N4O3S — CID 178032355

About 2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide

2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide (PubChem CID 178032355) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is 2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
• PubChem CID: 178032355
• Molecular Formula: C32H32N4O3S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.22
• IUPAC Name: 2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
• SMILES: Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc([S@](=O)Cc3ccccc3)cc12
• InChI: InChI=1S/C32H32N4O3S/c1-22-16-24(17-31(37)35-25-19-34-36(20-25)32(2,3)4)10-13-29(22)39-30-14-15-33-28-12-11-26(18-27(28)30)40(38)21-23-8-6-5-7-9-23/h5-16,18-20H,17,21H2,1-4H3,(H,35,37)/t40-/m1/s1
• InChIKey: UTFLJFOSFCALQQ-RRHRGVEJSA-N
• XLogP: 6.78
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?

The IUPAC name of 2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide (CID 178032355) is 2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide.

What is the SMILES notation for 2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?

The canonical SMILES for 2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc([S@](=O)Cc3ccccc3)cc12.

What is the InChIKey of 2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?

The InChIKey is UTFLJFOSFCALQQ-RRHRGVEJSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-22-16-24(17-31(37)35-25-19-34-36(20-25)32(2,3)4)10-13-29(22)39-30-14-15-33-28-12-11-26(18-27(28)30)40(38)21-23-8-6-5-7-9-23/h5-16,18-20H,17,21H2,1-4H3,(H,35,37)/t40-/m1/s1.

What are the key properties of 2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?

2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide has a molecular weight of 552.70 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide is sourced from PubChem (CID 178032355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).