3-acetyl-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;1-(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanone;[(3S)-12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)methanol;3,4-dihydro-2H-pyran;ethyl 4-acetyl-2-amino-5,5,6,6-tetradeuterio-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2,2,3,3-tetradeuterio-5-oxocyclopentane-1-carboxylate;methane;oxolane;3,3,4,4-tetradeuteriocyclopentan-1-one

C77H92Cl3N9O14S5 — CID 157087354

About 3-acetyl-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;1-(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanone;[(3S)-12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)methanol;3,4-dihydro-2H-pyran;ethyl 4-acetyl-2-amino-5,5,6,6-tetradeuterio-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2,2,3,3-tetradeuterio-5-oxocyclopentane-1-carboxylate;methane;oxolane;3,3,4,4-tetradeuteriocyclopentan-1-one

3-acetyl-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;1-(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanone;[(3S)-12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)methanol;3,4-dihydro-2H-pyran;ethyl 4-acetyl-2-amino-5,5,6,6-tetradeuterio-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2,2,3,3-tetradeuterio-5-oxocyclopentane-1-carboxylate;methane;oxolane;3,3,4,4-tetradeuteriocyclopentan-1-one (PubChem CID 157087354) has the molecular formula C77H92Cl3N9O14S5 and a molecular weight of 1662.50 g/mol. Its IUPAC name is 3-acetyl-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;1-(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanone;[(3S)-12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)methanol;3,4-dihydro-2H-pyran;ethyl 4-acetyl-2-amino-5,5,6,6-tetradeuterio-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2,2,3,3-tetradeuterio-5-oxocyclopentane-1-carboxylate;methane;oxolane;3,3,4,4-tetradeuteriocyclopentan-1-one.

Molecular Properties

• Compound Name: 3-acetyl-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;1-(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanone;[(3S)-12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)methanol;3,4-dihydro-2H-pyran;ethyl 4-acetyl-2-amino-5,5,6,6-tetradeuterio-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2,2,3,3-tetradeuterio-5-oxocyclopentane-1-carboxylate;methane;oxolane;3,3,4,4-tetradeuteriocyclopentan-1-one
• PubChem CID: 157087354
• Molecular Formula: C77H92Cl3N9O14S5
• Molecular Weight: 1662.50 g/mol
• Exact Mass: 1659.62
• IUPAC Name: 3-acetyl-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;1-(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanone;[(3S)-12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)methanol;3,4-dihydro-2H-pyran;ethyl 4-acetyl-2-amino-5,5,6,6-tetradeuterio-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2,2,3,3-tetradeuterio-5-oxocyclopentane-1-carboxylate;methane;oxolane;3,3,4,4-tetradeuteriocyclopentan-1-one
• SMILES: C.C1=COCCC1.C1CCOC1.[2H]C1([2H])CC(=O)C(C(=O)OCC)C1([2H])[2H].[2H]C1([2H])CC(=O)CC1([2H])[2H].[2H]C1([2H])c2sc(N)c(C(=O)OCC)c2C(C(C)=O)C1([2H])[2H].[2H]C1([2H])c2sc3nc[nH]c(=O)c3c2C(C(C)=O)C1([2H])[2H].[2H]C1([2H])c2sc3ncnc(Cl)c3c2C(C(C)=O)C1([2H])[2H].[2H]C1([2H])c2sc3ncnc(Cl)c3c2C(CO)C1([2H])[2H].[2H]C1([2H])c2sc3ncnc(Cl)c3c2[C@@H](CO)C1([2H])[2H]
• InChI: InChI=1S/C12H15NO3S.C11H9ClN2OS.C11H10N2O2S.2C10H9ClN2OS.C8H12O3.2C5H8O.C4H8O.CH4/c1-3-16-12(15)10-9-7(6(2)14)4-5-8(9)17-11(10)13;1-5(15)6-2-3-7-8(6)9-10(12)13-4-14-11(9)16-7;1-5(14)6-2-3-7-8(6)9-10(15)12-4-13-11(9)16-7;2*11-9-8-7-5(3-14)1-2-6(7)15-10(8)13-4-12-9;1-2-11-8(10)6-4-3-5-7(6)9;1-2-4-6-5-3-1;6-5-3-1-2-4-5;1-2-4-5-3-1;/h7H,3-5,13H2,1-2H3;4,6H,2-3H2,1H3;4,6H,2-3H2,1H3,(H,12,13,15);2*4-5,14H,1-3H2;6H,2-5H2,1H3;2,4H,1,3,5H2;1-4H2;1-4H2;1H4/t;;;5-;;;;;;/m...1....../s1/i4D2,5D2;2*2D2,3D2;2*1D2,2D2;3D2,4D2;;1D2,2D2
• InChIKey: AEGAMGHIBFLMCB-PMDLPGJYSA-N
• XLogP: 16.22
• TPSA: 345.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 9
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1662.50
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;1-(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanone;[(3S)-12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)methanol;3,4-dihydro-2H-pyran;ethyl 4-acetyl-2-amino-5,5,6,6-tetradeuterio-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2,2,3,3-tetradeuterio-5-oxocyclopentane-1-carboxylate;methane;oxolane;3,3,4,4-tetradeuteriocyclopentan-1-one?

The IUPAC name of 3-acetyl-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;1-(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanone;[(3S)-12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)methanol;3,4-dihydro-2H-pyran;ethyl 4-acetyl-2-amino-5,5,6,6-tetradeuterio-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2,2,3,3-tetradeuterio-5-oxocyclopentane-1-carboxylate;methane;oxolane;3,3,4,4-tetradeuteriocyclopentan-1-one (CID 157087354) is 3-acetyl-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;1-(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanone;[(3S)-12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)methanol;3,4-dihydro-2H-pyran;ethyl 4-acetyl-2-amino-5,5,6,6-tetradeuterio-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2,2,3,3-tetradeuterio-5-oxocyclopentane-1-carboxylate;methane;oxolane;3,3,4,4-tetradeuteriocyclopentan-1-one.

What is the SMILES notation for 3-acetyl-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;1-(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanone;[(3S)-12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)methanol;3,4-dihydro-2H-pyran;ethyl 4-acetyl-2-amino-5,5,6,6-tetradeuterio-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2,2,3,3-tetradeuterio-5-oxocyclopentane-1-carboxylate;methane;oxolane;3,3,4,4-tetradeuteriocyclopentan-1-one?

The canonical SMILES for 3-acetyl-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;1-(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanone;[(3S)-12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)methanol;3,4-dihydro-2H-pyran;ethyl 4-acetyl-2-amino-5,5,6,6-tetradeuterio-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2,2,3,3-tetradeuterio-5-oxocyclopentane-1-carboxylate;methane;oxolane;3,3,4,4-tetradeuteriocyclopentan-1-one is C.C1=COCCC1.C1CCOC1.[2H]C1([2H])CC(=O)C(C(=O)OCC)C1([2H])[2H].[2H]C1([2H])CC(=O)CC1([2H])[2H].[2H]C1([2H])c2sc(N)c(C(=O)OCC)c2C(C(C)=O)C1([2H])[2H].[2H]C1([2H])c2sc3nc[nH]c(=O)c3c2C(C(C)=O)C1([2H])[2H].[2H]C1([2H])c2sc3ncnc(Cl)c3c2C(C(C)=O)C1([2H])[2H].[2H]C1([2H])c2sc3ncnc(Cl)c3c2C(CO)C1([2H])[2H].[2H]C1([2H])c2sc3ncnc(Cl)c3c2[C@@H](CO)C1([2H])[2H].

What is the InChIKey of 3-acetyl-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;1-(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanone;[(3S)-12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)methanol;3,4-dihydro-2H-pyran;ethyl 4-acetyl-2-amino-5,5,6,6-tetradeuterio-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2,2,3,3-tetradeuterio-5-oxocyclopentane-1-carboxylate;methane;oxolane;3,3,4,4-tetradeuteriocyclopentan-1-one?

The InChIKey is AEGAMGHIBFLMCB-PMDLPGJYSA-N. The full InChI is InChI=1S/C12H15NO3S.C11H9ClN2OS.C11H10N2O2S.2C10H9ClN2OS.C8H12O3.2C5H8O.C4H8O.CH4/c1-3-16-12(15)10-9-7(6(2)14)4-5-8(9)17-11(10)13;1-5(15)6-2-3-7-8(6)9-10(12)13-4-14-11(9)16-7;1-5(14)6-2-3-7-8(6)9-10(15)12-4-13-11(9)16-7;2*11-9-8-7-5(3-14)1-2-6(7)15-10(8)13-4-12-9;1-2-11-8(10)6-4-3-5-7(6)9;1-2-4-6-5-3-1;6-5-3-1-2-4-5;1-2-4-5-3-1;/h7H,3-5,13H2,1-2H3;4,6H,2-3H2,1H3;4,6H,2-3H2,1H3,(H,12,13,15);2*4-5,14H,1-3H2;6H,2-5H2,1H3;2,4H,1,3,5H2;1-4H2;1-4H2;1H4/t;;;5-;;;;;;/m...1....../s1/i4D2,5D2;2*2D2,3D2;2*1D2,2D2;3D2,4D2;;1D2,2D2;;.

What are the key properties of 3-acetyl-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;1-(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanone;[(3S)-12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)methanol;3,4-dihydro-2H-pyran;ethyl 4-acetyl-2-amino-5,5,6,6-tetradeuterio-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2,2,3,3-tetradeuterio-5-oxocyclopentane-1-carboxylate;methane;oxolane;3,3,4,4-tetradeuteriocyclopentan-1-one?

3-acetyl-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;1-(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanone;[(3S)-12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)methanol;3,4-dihydro-2H-pyran;ethyl 4-acetyl-2-amino-5,5,6,6-tetradeuterio-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2,2,3,3-tetradeuterio-5-oxocyclopentane-1-carboxylate;methane;oxolane;3,3,4,4-tetradeuteriocyclopentan-1-one has a molecular weight of 1662.50 g/mol, XLogP of 16.22, 9 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;1-(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanone;[(3S)-12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;(12-chloro-4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)methanol;3,4-dihydro-2H-pyran;ethyl 4-acetyl-2-amino-5,5,6,6-tetradeuterio-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2,2,3,3-tetradeuterio-5-oxocyclopentane-1-carboxylate;methane;oxolane;3,3,4,4-tetradeuteriocyclopentan-1-one is sourced from PubChem (CID 157087354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).