tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate

C13H19N3O4S — CID 116688261

IUPACtert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate
SMILESCCNc1ccc([N+](=O)[O-])c(SCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H19N3O4S/c1-5-14-10-7-6-9(16(18)19)12(15-10)21-8-11(17)20-13(2,3)4/h6-7H,5,8H2,1-4H3,(H,14,15)
InChIKeyBMXQDMSKXSPCQH-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.86
Rot. Bonds6

About tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate

tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate (PubChem CID 116688261) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate
PubChem CID116688261
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Nametert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate
SMILESCCNc1ccc([N+](=O)[O-])c(SCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H19N3O4S/c1-5-14-10-7-6-9(16(18)19)12(15-10)21-8-11(17)20-13(2,3)4/h6-7H,5,8H2,1-4H3,(H,14,15)
InChIKeyBMXQDMSKXSPCQH-UHFFFAOYSA-N
XLogP2.86
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine
CID 107766034
6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine
CID 80883977
6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-ethyl-5-nitropyridin-2-amine
CID 106928658
ethyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]acetate
CID 80789885
N-ethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine
CID 104605012
2-[[6-(ethylamino)-3-nitro-2-pyridinyl]oxy]ethanol
CID 80859500
tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
CID 116688302
3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylpropanamide
CID 106280492
(5-nitro-6-propylsulfanyl-2-pyridinyl)hydrazine
CID 80924423
6-but-3-enoxy-N-ethyl-5-nitropyridin-2-amine
CID 80861167
2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-N-methylacetamide
CID 80782745
tert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate
CID 103335390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate (CID 116688261) is tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate is CCNc1ccc([N+](=O)[O-])c(SCC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate?
The InChIKey is BMXQDMSKXSPCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-5-14-10-7-6-9(16(18)19)12(15-10)21-8-11(17)20-13(2,3)4/h6-7H,5,8H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate?
tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate has a molecular weight of 313.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 116688261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).