(2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide

C27H24N4O2S — CID 2112043

About (2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide

(2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide (PubChem CID 2112043) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is (2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide
• PubChem CID: 2112043
• Molecular Formula: C27H24N4O2S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.16
• IUPAC Name: (2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide
• SMILES: COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc2cc(C)c3ccccc3n12)c1ccccc1
• InChI: InChI=1S/C27H24N4O2S/c1-17-13-14-23(33-3)21(15-17)28-26(32)25(19-9-5-4-6-10-19)34-27-30-29-24-16-18(2)20-11-7-8-12-22(20)31(24)27/h4-16,25H,1-3H3,(H,28,32)/t25-/m1/s1
• InChIKey: SYAZSWYFRPNZGC-RUZDIDTESA-N
• XLogP: 5.98
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide?

The IUPAC name of (2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide (CID 2112043) is (2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide.

What is the SMILES notation for (2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide?

The canonical SMILES for (2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide is COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc2cc(C)c3ccccc3n12)c1ccccc1.

What is the InChIKey of (2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide?

The InChIKey is SYAZSWYFRPNZGC-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-17-13-14-23(33-3)21(15-17)28-26(32)25(19-9-5-4-6-10-19)34-27-30-29-24-16-18(2)20-11-7-8-12-22(20)31(24)27/h4-16,25H,1-3H3,(H,28,32)/t25-/m1/s1.

What are the key properties of (2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide?

(2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 468.58 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 2112043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).