ethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate

C18H23BrN2O3S2 — CID 118384629

IUPACethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate
SMILESCCOC(=O)CC(NS(=O)C(C)(C)C)(c1ccsc1)c1cccc(Br)n1
InChIInChI=1S/C18H23BrN2O3S2/c1-5-24-16(22)11-18(13-9-10-25-12-13,21-26(23)17(2,3)4)14-7-6-8-15(19)20-14/h6-10,12,21H,5,11H2,1-4H3
InChIKeyGHXURCPSQXZYGI-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.15
Rot. Bonds7

About ethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate

ethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate (PubChem CID 118384629) has the molecular formula C18H23BrN2O3S2 and a molecular weight of 459.43 g/mol. Its IUPAC name is ethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate
PubChem CID118384629
Molecular FormulaC18H23BrN2O3S2
Molecular Weight459.43 g/mol
Exact Mass458.03
IUPAC Nameethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate
SMILESCCOC(=O)CC(NS(=O)C(C)(C)C)(c1ccsc1)c1cccc(Br)n1
InChIInChI=1S/C18H23BrN2O3S2/c1-5-24-16(22)11-18(13-9-10-25-12-13,21-26(23)17(2,3)4)14-7-6-8-15(19)20-14/h6-10,12,21H,5,11H2,1-4H3
InChIKeyGHXURCPSQXZYGI-UHFFFAOYSA-N
XLogP4.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate?
The IUPAC name of ethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate (CID 118384629) is ethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate.
What is the SMILES notation for ethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate?
The canonical SMILES for ethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate is CCOC(=O)CC(NS(=O)C(C)(C)C)(c1ccsc1)c1cccc(Br)n1.
What is the InChIKey of ethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate?
The InChIKey is GHXURCPSQXZYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3S2/c1-5-24-16(22)11-18(13-9-10-25-12-13,21-26(23)17(2,3)4)14-7-6-8-15(19)20-14/h6-10,12,21H,5,11H2,1-4H3.
What are the key properties of ethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate?
ethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate has a molecular weight of 459.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate is sourced from PubChem (CID 118384629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).