methyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate

C19H25BrN2O4S2 — CID 123934701

IUPACmethyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate
SMILESCOC(=O)CC(O)CC(NS(=O)C(C)(C)C)(c1ccsc1)c1cccc(Br)n1
InChIInChI=1S/C19H25BrN2O4S2/c1-18(2,3)28(25)22-19(13-8-9-27-12-13,11-14(23)10-17(24)26-4)15-6-5-7-16(20)21-15/h5-9,12,14,22-23H,10-11H2,1-4H3
InChIKeyILHWPPHYEAWZCU-UHFFFAOYSA-N
MW489.46 g/mol
LogP3.52
Rot. Bonds8

About methyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate

methyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate (PubChem CID 123934701) has the molecular formula C19H25BrN2O4S2 and a molecular weight of 489.46 g/mol. Its IUPAC name is methyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate.

Molecular Properties

Compound Namemethyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate
PubChem CID123934701
Molecular FormulaC19H25BrN2O4S2
Molecular Weight489.46 g/mol
Exact Mass488.04
IUPAC Namemethyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate
SMILESCOC(=O)CC(O)CC(NS(=O)C(C)(C)C)(c1ccsc1)c1cccc(Br)n1
InChIInChI=1S/C19H25BrN2O4S2/c1-18(2,3)28(25)22-19(13-8-9-27-12-13,11-14(23)10-17(24)26-4)15-6-5-7-16(20)21-15/h5-9,12,14,22-23H,10-11H2,1-4H3
InChIKeyILHWPPHYEAWZCU-UHFFFAOYSA-N
XLogP3.52
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate?
The IUPAC name of methyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate (CID 123934701) is methyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate.
What is the SMILES notation for methyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate?
The canonical SMILES for methyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate is COC(=O)CC(O)CC(NS(=O)C(C)(C)C)(c1ccsc1)c1cccc(Br)n1.
What is the InChIKey of methyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate?
The InChIKey is ILHWPPHYEAWZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O4S2/c1-18(2,3)28(25)22-19(13-8-9-27-12-13,11-14(23)10-17(24)26-4)15-6-5-7-16(20)21-15/h5-9,12,14,22-23H,10-11H2,1-4H3.
What are the key properties of methyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate?
methyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate has a molecular weight of 489.46 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate is sourced from PubChem (CID 123934701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).