3-cyclopropyl-6-[(E)-1-(3-methoxy-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

C22H24N2O5S — CID 58452371

About 3-cyclopropyl-6-[(E)-1-(3-methoxy-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

3-cyclopropyl-6-[(E)-1-(3-methoxy-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (PubChem CID 58452371) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(E)-1-(3-methoxy-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-cyclopropyl-6-[(E)-1-(3-methoxy-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
• PubChem CID: 58452371
• Molecular Formula: C22H24N2O5S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.14
• IUPAC Name: 3-cyclopropyl-6-[(E)-1-(3-methoxy-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
• SMILES: COc1cc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)ccc1S(C)(=O)=O
• InChI: InChI=1S/C22H24N2O5S/c1-29-19-11-14(5-9-20(19)30(2,27)28)17(12-15-6-10-21(25)23-15)18-8-7-16(13-3-4-13)22(26)24-18/h5,7-9,11-13,15H,3-4,6,10H2,1-2H3,(H,23,25)(H,24,26)/b17-12+/t15-/m1/s1
• InChIKey: DAKJZSAJNHBOIY-YHZJOHHESA-N
• XLogP: 2.37
• TPSA: 105.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(E)-1-(3-methoxy-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?

The IUPAC name of 3-cyclopropyl-6-[(E)-1-(3-methoxy-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (CID 58452371) is 3-cyclopropyl-6-[(E)-1-(3-methoxy-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

What is the SMILES notation for 3-cyclopropyl-6-[(E)-1-(3-methoxy-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?

The canonical SMILES for 3-cyclopropyl-6-[(E)-1-(3-methoxy-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is COc1cc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)ccc1S(C)(=O)=O.

What is the InChIKey of 3-cyclopropyl-6-[(E)-1-(3-methoxy-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?

The InChIKey is DAKJZSAJNHBOIY-YHZJOHHESA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-29-19-11-14(5-9-20(19)30(2,27)28)17(12-15-6-10-21(25)23-15)18-8-7-16(13-3-4-13)22(26)24-18/h5,7-9,11-13,15H,3-4,6,10H2,1-2H3,(H,23,25)(H,24,26)/b17-12+/t15-/m1/s1.

What are the key properties of 3-cyclopropyl-6-[(E)-1-(3-methoxy-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?

3-cyclopropyl-6-[(E)-1-(3-methoxy-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one has a molecular weight of 428.51 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-6-[(E)-1-(3-methoxy-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 58452371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).