2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid

C25H22N2O4S — CID 166111558

About 2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 166111558) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
• PubChem CID: 166111558
• Molecular Formula: C25H22N2O4S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.13
• IUPAC Name: 2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
• SMILES: CSc1ccc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccccc4C(=O)O)c3o2)cn1
• InChI: InChI=1S/C25H22N2O4S/c1-14-10-18(15(2)27-20-7-5-4-6-17(20)25(29)30)24-19(11-14)21(28)12-22(31-24)16-8-9-23(32-3)26-13-16/h4-13,15,27H,1-3H3,(H,29,30)
• InChIKey: SECCVZKPTYLICU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 166111558) is 2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid is CSc1ccc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccccc4C(=O)O)c3o2)cn1.

What is the InChIKey of 2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid?

The InChIKey is SECCVZKPTYLICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-14-10-18(15(2)27-20-7-5-4-6-17(20)25(29)30)24-19(11-14)21(28)12-22(31-24)16-8-9-23(32-3)26-13-16/h4-13,15,27H,1-3H3,(H,29,30).

What are the key properties of 2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid?

2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 446.53 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166111558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).