1-amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid

C47H59N5O9S3 — CID 157201957

About 1-amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid

1-amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid (PubChem CID 157201957) has the molecular formula C47H59N5O9S3 and a molecular weight of 934.22 g/mol. Its IUPAC name is 1-amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid
• PubChem CID: 157201957
• Molecular Formula: C47H59N5O9S3
• Molecular Weight: 934.22 g/mol
• Exact Mass: 933.35
• IUPAC Name: 1-amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid
• SMILES: CC1(C)CC(C)(C)c2c([nH]c3ccc(-c4nnc(CC5CCS(=O)(=O)C5)o4)cc23)C1=O.CC1(C)CC(C)(C)c2c([nH]c3ccc(C(=O)O)cc23)C1=O.NCC(=S)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H27N3O4S.C17H19NO3.C7H13NO2S2/c1-22(2)12-23(3,4)20(27)19-18(22)15-10-14(5-6-16(15)24-19)21-26-25-17(30-21)9-13-7-8-31(28,29)11-13;1-16(2)8-17(3,4)14(19)13-12(16)10-7-9(15(20)21)5-6-11(10)18-13;8-4-7(11)3-6-1-2-12(9,10)5-6/h5-6,10,13,24H,7-9,11-12H2,1-4H3;5-7,18H,8H2,1-4H3,(H,20,21);6H,1-5,8H2
• InChIKey: AQWZSWRYCONHOU-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 236.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.22
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid?

The IUPAC name of 1-amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid (CID 157201957) is 1-amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid.

What is the SMILES notation for 1-amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid?

The canonical SMILES for 1-amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid is CC1(C)CC(C)(C)c2c([nH]c3ccc(-c4nnc(CC5CCS(=O)(=O)C5)o4)cc23)C1=O.CC1(C)CC(C)(C)c2c([nH]c3ccc(C(=O)O)cc23)C1=O.NCC(=S)CC1CCS(=O)(=O)C1.

What is the InChIKey of 1-amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid?

The InChIKey is AQWZSWRYCONHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S.C17H19NO3.C7H13NO2S2/c1-22(2)12-23(3,4)20(27)19-18(22)15-10-14(5-6-16(15)24-19)21-26-25-17(30-21)9-13-7-8-31(28,29)11-13;1-16(2)8-17(3,4)14(19)13-12(16)10-7-9(15(20)21)5-6-11(10)18-13;8-4-7(11)3-6-1-2-12(9,10)5-6/h5-6,10,13,24H,7-9,11-12H2,1-4H3;5-7,18H,8H2,1-4H3,(H,20,21);6H,1-5,8H2.

What are the key properties of 1-amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid?

1-amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid has a molecular weight of 934.22 g/mol, XLogP of 7.98, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 157201957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).