acetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

C50H81BCuN8O8S2Si2 — CID 158486516

IUPACacetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
SMILESCC(=O)O.CC(=O)O.CCCS.CCCSc1cnc2c(c1)c(-c1cnn(C)c1)cn2COCC[Si](C)(C)C.Cn1cc(-c2cn(COCC[Si](C)(C)C)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)cn1.[Cu]
InChIInChI=1S/C23H35BN4O3Si.C20H30N4OSSi.C3H8S.2C2H4O2.Cu/c1-22(2)23(3,4)31-24(30-22)18-11-19-20(17-12-26-27(5)14-17)15-28(21(19)25-13-18)16-29-9-10-32(6,7)8;1-6-8-26-17-10-18-19(16-11-22-23(2)13-16)14-24(20(18)21-12-17)15-25-7-9-27(3,4)5;1-2-3-4;2*1-2(3)4;/h11-15H,9-10,16H2,1-8H3;10-14H,6-9,15H2,1-5H3;4H,2-3H2,1H3;2*1H3,(H,3,4);
InChIKeyBOGXUHWJMFHQNZ-UHFFFAOYSA-N
MW1116.91 g/mol
LogP10.81
Rot. Bonds17

About acetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

acetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (PubChem CID 158486516) has the molecular formula C50H81BCuN8O8S2Si2 and a molecular weight of 1116.91 g/mol. Its IUPAC name is acetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

Molecular Properties

Compound Nameacetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
PubChem CID158486516
Molecular FormulaC50H81BCuN8O8S2Si2
Molecular Weight1116.91 g/mol
Exact Mass1115.45
IUPAC Nameacetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
SMILESCC(=O)O.CC(=O)O.CCCS.CCCSc1cnc2c(c1)c(-c1cnn(C)c1)cn2COCC[Si](C)(C)C.Cn1cc(-c2cn(COCC[Si](C)(C)C)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)cn1.[Cu]
InChIInChI=1S/C23H35BN4O3Si.C20H30N4OSSi.C3H8S.2C2H4O2.Cu/c1-22(2)23(3,4)31-24(30-22)18-11-19-20(17-12-26-27(5)14-17)15-28(21(19)25-13-18)16-29-9-10-32(6,7)8;1-6-8-26-17-10-18-19(16-11-22-23(2)13-16)14-24(20(18)21-12-17)15-25-7-9-27(3,4)5;1-2-3-4;2*1-2(3)4;/h11-15H,9-10,16H2,1-8H3;10-14H,6-9,15H2,1-5H3;4H,2-3H2,1H3;2*1H3,(H,3,4);
InChIKeyBOGXUHWJMFHQNZ-UHFFFAOYSA-N
XLogP10.81
TPSA182.80 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.91
LogP ≤ 510.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze acetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane with MolForge

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Related Compounds

Propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 91041978
2-[[5-Bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 91534509
Acetic acid;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;copper;1,1-dichloroethane;propane-1-thiol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 157421637
Acetic acid;2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;copper;propane-1-thiol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 160359846

Frequently Asked Questions

What is the IUPAC name of acetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
The IUPAC name of acetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (CID 158486516) is acetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.
What is the SMILES notation for acetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
The canonical SMILES for acetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is CC(=O)O.CC(=O)O.CCCS.CCCSc1cnc2c(c1)c(-c1cnn(C)c1)cn2COCC[Si](C)(C)C.Cn1cc(-c2cn(COCC[Si](C)(C)C)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)cn1.[Cu].
What is the InChIKey of acetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
The InChIKey is BOGXUHWJMFHQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BN4O3Si.C20H30N4OSSi.C3H8S.2C2H4O2.Cu/c1-22(2)23(3,4)31-24(30-22)18-11-19-20(17-12-26-27(5)14-17)15-28(21(19)25-13-18)16-29-9-10-32(6,7)8;1-6-8-26-17-10-18-19(16-11-22-23(2)13-16)14-24(20(18)21-12-17)15-25-7-9-27(3,4)5;1-2-3-4;2*1-2(3)4;/h11-15H,9-10,16H2,1-8H3;10-14H,6-9,15H2,1-5H3;4H,2-3H2,1H3;2*1H3,(H,3,4);.
What are the key properties of acetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
acetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane has a molecular weight of 1116.91 g/mol, XLogP of 10.81, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;copper;propane-1-thiol;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-propylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 158486516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).