2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid

C25H28N2O5S — CID 175412012

About 2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid

2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid (PubChem CID 175412012) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid
• PubChem CID: 175412012
• Molecular Formula: C25H28N2O5S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.17
• IUPAC Name: 2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid
• SMILES: COc1c(C)cnc(CN(C(=O)OC(C)(C)C)c2cc(-c3ccccc3C(=O)O)cs2)c1C
• InChI: InChI=1S/C25H28N2O5S/c1-15-12-26-20(16(2)22(15)31-6)13-27(24(30)32-25(3,4)5)21-11-17(14-33-21)18-9-7-8-10-19(18)23(28)29/h7-12,14H,13H2,1-6H3,(H,28,29)
• InChIKey: MGWNNIOIWOEDIR-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid?

The IUPAC name of 2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid (CID 175412012) is 2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid.

What is the SMILES notation for 2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid?

The canonical SMILES for 2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid is COc1c(C)cnc(CN(C(=O)OC(C)(C)C)c2cc(-c3ccccc3C(=O)O)cs2)c1C.

What is the InChIKey of 2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid?

The InChIKey is MGWNNIOIWOEDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-15-12-26-20(16(2)22(15)31-6)13-27(24(30)32-25(3,4)5)21-11-17(14-33-21)18-9-7-8-10-19(18)23(28)29/h7-12,14H,13H2,1-6H3,(H,28,29).

What are the key properties of 2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid?

2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid has a molecular weight of 468.58 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid is sourced from PubChem (CID 175412012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).