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

C14H14N2O4S — CID 742112

IUPACmethyl 2-[[(4R)-5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)[C@H](c2ccc(C)o2)CC(=O)N1
InChIInChI=1S/C14H14N2O4S/c1-8-3-4-11(20-8)9-5-12(17)16-14(10(9)6-15)21-7-13(18)19-2/h3-4,9H,5,7H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyQAHLQPOTVNPOAB-SECBINFHSA-N
MW306.34 g/mol
LogP1.83
Rot. Bonds4

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

methyl 2-[[(4R)-5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 742112) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 2-[[(4R)-5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4R)-5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID742112
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Namemethyl 2-[[(4R)-5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)[C@H](c2ccc(C)o2)CC(=O)N1
InChIInChI=1S/C14H14N2O4S/c1-8-3-4-11(20-8)9-5-12(17)16-14(10(9)6-15)21-7-13(18)19-2/h3-4,9H,5,7H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyQAHLQPOTVNPOAB-SECBINFHSA-N
XLogP1.83
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 2-[[(4R)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 126148901
methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120825
methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 740656
methyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120794
methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 5095531
methyl 2-[[(4S)-5-cyano-4-(4-hydroxy-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 7046593
methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1378259
ethyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3548257
(4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 51426196
benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 1036358
ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3142251
propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 1108654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R)-5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[(4R)-5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 742112) is methyl 2-[[(4R)-5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(4R)-5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[(4R)-5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is COC(=O)CSC1=C(C#N)[C@H](c2ccc(C)o2)CC(=O)N1.
What is the InChIKey of methyl 2-[[(4R)-5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is QAHLQPOTVNPOAB-SECBINFHSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-8-3-4-11(20-8)9-5-12(17)16-14(10(9)6-15)21-7-13(18)19-2/h3-4,9H,5,7H2,1-2H3,(H,16,17)/t9-/m1/s1.
What are the key properties of methyl 2-[[(4R)-5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
methyl 2-[[(4R)-5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 306.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4R)-5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 742112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).