1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

C19H23N3O3S — CID 118320967

About 1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118320967) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
• PubChem CID: 118320967
• Molecular Formula: C19H23N3O3S
• Molecular Weight: 373.48 g/mol
• Exact Mass: 373.15
• IUPAC Name: 1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(C(CN)CS)cc2N(C(=O)c2ccco2)C[C@@H]1C
• InChI: InChI=1S/C19H23N3O3S/c1-12-10-21(19(24)18-4-3-7-25-18)17-8-14(15(9-20)11-26)5-6-16(17)22(12)13(2)23/h3-8,12,15,26H,9-11,20H2,1-2H3/t12-,15?/m0/s1
• InChIKey: SXIZNSUGJIFIDH-SFVWDYPZSA-N
• XLogP: 2.65
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.48
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118320967) is 1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(C(CN)CS)cc2N(C(=O)c2ccco2)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

The InChIKey is SXIZNSUGJIFIDH-SFVWDYPZSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-12-10-21(19(24)18-4-3-7-25-18)17-8-14(15(9-20)11-26)5-6-16(17)22(12)13(2)23/h3-8,12,15,26H,9-11,20H2,1-2H3/t12-,15?/m0/s1.

What are the key properties of 1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 373.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118320967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).