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

C18H17N3O4S — CID 3130912

IUPACmethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOc1ccccc1C1C(C#N)=C(SCC(=O)OC)NC(=O)C1C#N
InChIInChI=1S/C18H17N3O4S/c1-3-25-14-7-5-4-6-11(14)16-12(8-19)17(23)21-18(13(16)9-20)26-10-15(22)24-2/h4-7,12,16H,3,10H2,1-2H3,(H,21,23)
InChIKeyXVCBYHOUYXCIKS-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.08
Rot. Bonds6

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

methyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 3130912) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is methyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID3130912
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Namemethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOc1ccccc1C1C(C#N)=C(SCC(=O)OC)NC(=O)C1C#N
InChIInChI=1S/C18H17N3O4S/c1-3-25-14-7-5-4-6-11(14)16-12(8-19)17(23)21-18(13(16)9-20)26-10-15(22)24-2/h4-7,12,16H,3,10H2,1-2H3,(H,21,23)
InChIKeyXVCBYHOUYXCIKS-UHFFFAOYSA-N
XLogP2.08
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_E(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 3130912) is methyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCOc1ccccc1C1C(C#N)=C(SCC(=O)OC)NC(=O)C1C#N.
What is the InChIKey of methyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is XVCBYHOUYXCIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-3-25-14-7-5-4-6-11(14)16-12(8-19)17(23)21-18(13(16)9-20)26-10-15(22)24-2/h4-7,12,16H,3,10H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
methyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 371.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 3130912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).