3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one

C16H18N4O2S2 — CID 8890367

About 3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one (PubChem CID 8890367) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one.

Molecular Properties

• Compound Name: 3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
• PubChem CID: 8890367
• Molecular Formula: C16H18N4O2S2
• Molecular Weight: 362.48 g/mol
• Exact Mass: 362.09
• IUPAC Name: 3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
• SMILES: Cc1nnc(S[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)s1
• InChI: InChI=1S/C16H18N4O2S2/c1-9(23-15-19-18-10(2)24-15)13(21)20-12-8-6-5-7-11(12)17-14(22)16(20,3)4/h5-9H,1-4H3,(H,17,22)/t9-/m0/s1
• InChIKey: ZOUOJOXJZNZQIE-VIFPVBQESA-N
• XLogP: 3.09
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.48
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one?

The IUPAC name of 3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one (CID 8890367) is 3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one.

What is the SMILES notation for 3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one?

The canonical SMILES for 3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one is Cc1nnc(S[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)s1.

What is the InChIKey of 3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one?

The InChIKey is ZOUOJOXJZNZQIE-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-9(23-15-19-18-10(2)24-15)13(21)20-12-8-6-5-7-11(12)17-14(22)16(20,3)4/h5-9H,1-4H3,(H,17,22)/t9-/m0/s1.

What are the key properties of 3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one?

3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one has a molecular weight of 362.48 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 8890367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).