ethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

C15H16N2O3S2 — CID 2854762

IUPACethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1
InChIInChI=1S/C15H16N2O3S2/c1-3-20-14(19)8-21-15-11(7-16)10(6-13(18)17-15)12-5-4-9(2)22-12/h4-5,10H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyIVACVBDVLXOAKB-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.69
Rot. Bonds5

About ethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

ethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 2854762) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is ethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID2854762
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Nameethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1
InChIInChI=1S/C15H16N2O3S2/c1-3-20-14(19)8-21-15-11(7-16)10(6-13(18)17-15)12-5-4-9(2)22-12/h4-5,10H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyIVACVBDVLXOAKB-UHFFFAOYSA-N
XLogP2.69
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 2854762) is ethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCOC(=O)CSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1.
What is the InChIKey of ethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is IVACVBDVLXOAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-3-20-14(19)8-21-15-11(7-16)10(6-13(18)17-15)12-5-4-9(2)22-12/h4-5,10H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
ethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 336.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 2854762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).