1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane

C51H59ClN6O4S2 — CID 160792277

About 1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane

1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane (PubChem CID 160792277) has the molecular formula C51H59ClN6O4S2 and a molecular weight of 935.76 g/mol. Its IUPAC name is 1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane.

Molecular Properties

• Compound Name: 1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane
• PubChem CID: 160792277
• Molecular Formula: C51H59ClN6O4S2
• Molecular Weight: 935.76 g/mol
• Exact Mass: 934.47
• IUPAC Name: 1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane
• SMILES: C.O=c1ccc2ccc(OCCCCCl)cc2[nH]1.[2H]C1([2H])N(CCCCOc2ccc3ccc(=O)[nH]c3c2)C([2H])([2H])C([2H])([2H])N(c2cccc3sccc23)C1([2H])[2H].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(c2cccc3sccc23)C1([2H])[2H]
• InChI: InChI=1S/C25H27N3O2S.C13H14ClNO2.C12H14N2S.CH4/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24;14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11;1-2-11(14-7-5-13-6-8-14)10-4-9-15-12(10)3-1;/h3-10,17-18H,1-2,11-16H2,(H,26,29);3-6,9H,1-2,7-8H2,(H,15,16);1-4,9,13H,5-8H2;1H4/i12D2,13D2,14D2,15D2;;5D2,6D2,7D2,8D2
• InChIKey: SBZFZGCRKIVGNT-HBDUONDZSA-N
• XLogP: 10.60
• TPSA: 105.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.76
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane?

The IUPAC name of 1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane (CID 160792277) is 1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane.

What is the SMILES notation for 1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane?

The canonical SMILES for 1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane is C.O=c1ccc2ccc(OCCCCCl)cc2[nH]1.[2H]C1([2H])N(CCCCOc2ccc3ccc(=O)[nH]c3c2)C([2H])([2H])C([2H])([2H])N(c2cccc3sccc23)C1([2H])[2H].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(c2cccc3sccc23)C1([2H])[2H].

What is the InChIKey of 1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane?

The InChIKey is SBZFZGCRKIVGNT-HBDUONDZSA-N. The full InChI is InChI=1S/C25H27N3O2S.C13H14ClNO2.C12H14N2S.CH4/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24;14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11;1-2-11(14-7-5-13-6-8-14)10-4-9-15-12(10)3-1;/h3-10,17-18H,1-2,11-16H2,(H,26,29);3-6,9H,1-2,7-8H2,(H,15,16);1-4,9,13H,5-8H2;1H4/i12D2,13D2,14D2,15D2;;5D2,6D2,7D2,8D2;.

What are the key properties of 1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane?

1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane has a molecular weight of 935.76 g/mol, XLogP of 10.60, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane is sourced from PubChem (CID 160792277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).