ethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate

C12H18N2O2S — CID 170637440

IUPACethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate
SMILESC=C(NC(C)C(=O)OCC)C1=CCCNC1=S
InChIInChI=1S/C12H18N2O2S/c1-4-16-12(15)9(3)14-8(2)10-6-5-7-13-11(10)17/h6,9,14H,2,4-5,7H2,1,3H3,(H,13,17)
InChIKeyXXDGYFKYBCMRQH-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.29
Rot. Bonds5

About ethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate

ethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate (PubChem CID 170637440) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is ethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate
PubChem CID170637440
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Nameethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate
SMILESC=C(NC(C)C(=O)OCC)C1=CCCNC1=S
InChIInChI=1S/C12H18N2O2S/c1-4-16-12(15)9(3)14-8(2)10-6-5-7-13-11(10)17/h6,9,14H,2,4-5,7H2,1,3H3,(H,13,17)
InChIKeyXXDGYFKYBCMRQH-UHFFFAOYSA-N
XLogP1.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate?
The IUPAC name of ethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate (CID 170637440) is ethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate.
What is the SMILES notation for ethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate?
The canonical SMILES for ethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate is C=C(NC(C)C(=O)OCC)C1=CCCNC1=S.
What is the InChIKey of ethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate?
The InChIKey is XXDGYFKYBCMRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-16-12(15)9(3)14-8(2)10-6-5-7-13-11(10)17/h6,9,14H,2,4-5,7H2,1,3H3,(H,13,17).
What are the key properties of ethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate?
ethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate has a molecular weight of 254.35 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(6-sulfanylidene-2,3-dihydro-1H-pyridin-5-yl)ethenylamino]propanoate is sourced from PubChem (CID 170637440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).