methyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate

C11H16N2O3S2 — CID 171618510

IUPACmethyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C11H16N2O3S2/c1-16-11(14)7-8-17-10-6-4-5-9(12-10)13-18(2,3)15/h4-6H,7-8H2,1-3H3
InChIKeyNPYSVHZYSONXFB-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.10
Rot. Bonds5

About methyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate

methyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate (PubChem CID 171618510) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate
PubChem CID171618510
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Namemethyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C11H16N2O3S2/c1-16-11(14)7-8-17-10-6-4-5-9(12-10)13-18(2,3)15/h4-6H,7-8H2,1-3H3
InChIKeyNPYSVHZYSONXFB-UHFFFAOYSA-N
XLogP2.10
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate (CID 171618510) is methyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate is COC(=O)CCSc1cccc(N=S(C)(C)=O)n1.
What is the InChIKey of methyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is NPYSVHZYSONXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-16-11(14)7-8-17-10-6-4-5-9(12-10)13-18(2,3)15/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate?
methyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 288.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 171618510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).