1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

C23H30N4O4S — CID 162459783

About 1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 162459783) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
• PubChem CID: 162459783
• Molecular Formula: C23H30N4O4S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.20
• IUPAC Name: 1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(C(=C/N)/C=N/C3CCS(=O)(=O)CC3)cc2N(C(=O)C2CC2)C[C@@H]1C
• InChI: InChI=1S/C23H30N4O4S/c1-15-14-26(23(29)17-3-4-17)22-11-18(5-6-21(22)27(15)16(2)28)19(12-24)13-25-20-7-9-32(30,31)10-8-20/h5-6,11-13,15,17,20H,3-4,7-10,14,24H2,1-2H3/b19-12+,25-13+/t15-/m0/s1
• InChIKey: OXAWWIPLCPGDNE-MLWGYVTKSA-N
• XLogP: 2.13
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 162459783) is 1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(C(=C/N)/C=N/C3CCS(=O)(=O)CC3)cc2N(C(=O)C2CC2)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

The InChIKey is OXAWWIPLCPGDNE-MLWGYVTKSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-15-14-26(23(29)17-3-4-17)22-11-18(5-6-21(22)27(15)16(2)28)19(12-24)13-25-20-7-9-32(30,31)10-8-20/h5-6,11-13,15,17,20H,3-4,7-10,14,24H2,1-2H3/b19-12+,25-13+/t15-/m0/s1.

What are the key properties of 1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 458.58 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 162459783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).