(7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C23H24N4OS — CID 90035231

About (7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

(7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 90035231) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is (7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: (7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 90035231
• Molecular Formula: C23H24N4OS
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.17
• IUPAC Name: (7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: C=CC[C@H]1CNC(=O)c2cc(-c3cccc4nc(C)c(SCC(=C)C)nc34)[nH]c21
• InChI: InChI=1S/C23H24N4OS/c1-5-7-15-11-24-22(28)17-10-19(26-20(15)17)16-8-6-9-18-21(16)27-23(14(4)25-18)29-12-13(2)3/h5-6,8-10,15,26H,1-2,7,11-12H2,3-4H3,(H,24,28)/t15-/m0/s1
• InChIKey: PPXHSEASWFSEPI-HNNXBMFYSA-N
• XLogP: 5.00
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of (7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 90035231) is (7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for (7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for (7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is C=CC[C@H]1CNC(=O)c2cc(-c3cccc4nc(C)c(SCC(=C)C)nc34)[nH]c21.

What is the InChIKey of (7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is PPXHSEASWFSEPI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-5-7-15-11-24-22(28)17-10-19(26-20(15)17)16-8-6-9-18-21(16)27-23(14(4)25-18)29-12-13(2)3/h5-6,8-10,15,26H,1-2,7,11-12H2,3-4H3,(H,24,28)/t15-/m0/s1.

What are the key properties of (7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

(7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 404.54 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 90035231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).