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

C14H14N2O3S2 — CID 2854755

IUPACmethyl 2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2sccc2C)CC(=O)N1
InChIInChI=1S/C14H14N2O3S2/c1-8-3-4-20-13(8)9-5-11(17)16-14(10(9)6-15)21-7-12(18)19-2/h3-4,9H,5,7H2,1-2H3,(H,16,17)
InChIKeyGSGGFLGASRVZED-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.30
Rot. Bonds4

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

methyl 2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 2854755) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID2854755
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Namemethyl 2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2sccc2C)CC(=O)N1
InChIInChI=1S/C14H14N2O3S2/c1-8-3-4-20-13(8)9-5-11(17)16-14(10(9)6-15)21-7-12(18)19-2/h3-4,9H,5,7H2,1-2H3,(H,16,17)
InChIKeyGSGGFLGASRVZED-UHFFFAOYSA-N
XLogP2.30
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-cyano-4-(3-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 methyl 2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 2854755) is methyl 2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is COC(=O)CSC1=C(C#N)C(c2sccc2C)CC(=O)N1.
What is the InChIKey of methyl 2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is GSGGFLGASRVZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-8-3-4-20-13(8)9-5-11(17)16-14(10(9)6-15)21-7-12(18)19-2/h3-4,9H,5,7H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
methyl 2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 322.41 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 2854755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).