(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

C17H26Cl2N4O4S2Si — CID 167432359

IUPAC(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCC(C)(C)[Si](C)(C)ON1C(=O)N2C[C@H]1CC[C@H]2/C(N)=N/S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C17H26Cl2N4O4S2Si/c1-17(2,3)30(4,5)27-23-10-6-7-11(22(9-10)16(23)24)15(20)21-29(25,26)12-8-13(18)28-14(12)19/h8,10-11H,6-7,9H2,1-5H3,(H2,20,21)/t10-,11+/m1/s1
InChIKeyQXBIQPXTJZLQGP-MNOVXSKESA-N
MW513.55 g/mol
LogP4.31
Rot. Bonds5

About (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432359) has the molecular formula C17H26Cl2N4O4S2Si and a molecular weight of 513.55 g/mol. Its IUPAC name is (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432359
Molecular FormulaC17H26Cl2N4O4S2Si
Molecular Weight513.55 g/mol
Exact Mass512.05
IUPAC Name(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCC(C)(C)[Si](C)(C)ON1C(=O)N2C[C@H]1CC[C@H]2/C(N)=N/S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C17H26Cl2N4O4S2Si/c1-17(2,3)30(4,5)27-23-10-6-7-11(22(9-10)16(23)24)15(20)21-29(25,26)12-8-13(18)28-14(12)19/h8,10-11H,6-7,9H2,1-5H3,(H2,20,21)/t10-,11+/m1/s1
InChIKeyQXBIQPXTJZLQGP-MNOVXSKESA-N
XLogP4.31
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432341
[(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441195
[(2S,5R)-2-[N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172763892
(2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172797995
(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172801296
[2-[N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229828
N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 177256977

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432359) is (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is CC(C)(C)[Si](C)(C)ON1C(=O)N2C[C@H]1CC[C@H]2/C(N)=N/S(=O)(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is QXBIQPXTJZLQGP-MNOVXSKESA-N. The full InChI is InChI=1S/C17H26Cl2N4O4S2Si/c1-17(2,3)30(4,5)27-23-10-6-7-11(22(9-10)16(23)24)15(20)21-29(25,26)12-8-13(18)28-14(12)19/h8,10-11H,6-7,9H2,1-5H3,(H2,20,21)/t10-,11+/m1/s1.
What are the key properties of (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 513.55 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).