2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid

C30H30N2O6S2 — CID 69373468

About 2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid

2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid (PubChem CID 69373468) has the molecular formula C30H30N2O6S2 and a molecular weight of 578.71 g/mol. Its IUPAC name is 2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid
• PubChem CID: 69373468
• Molecular Formula: C30H30N2O6S2
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.15
• IUPAC Name: 2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid
• SMILES: CC(C)(c1cc(-c2cccc(-c3ccc(S(=O)(=O)CC4(CC(=O)O)CC4)nc3)c2)c2ncccc2c1)S(C)(=O)=O
• InChI: InChI=1S/C30H30N2O6S2/c1-29(2,39(3,35)36)24-15-22-8-5-13-31-28(22)25(16-24)21-7-4-6-20(14-21)23-9-10-26(32-18-23)40(37,38)19-30(11-12-30)17-27(33)34/h4-10,13-16,18H,11-12,17,19H2,1-3H3,(H,33,34)
• InChIKey: FYXCYGKPUZUBRK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 131.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid (CID 69373468) is 2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid is CC(C)(c1cc(-c2cccc(-c3ccc(S(=O)(=O)CC4(CC(=O)O)CC4)nc3)c2)c2ncccc2c1)S(C)(=O)=O.

What is the InChIKey of 2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid?

The InChIKey is FYXCYGKPUZUBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6S2/c1-29(2,39(3,35)36)24-15-22-8-5-13-31-28(22)25(16-24)21-7-4-6-20(14-21)23-9-10-26(32-18-23)40(37,38)19-30(11-12-30)17-27(33)34/h4-10,13-16,18H,11-12,17,19H2,1-3H3,(H,33,34).

What are the key properties of 2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid?

2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid has a molecular weight of 578.71 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 69373468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).