methyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate

C13H11N3O5S — CID 4027497

IUPACmethyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate
SMILESCOC(=O)C1(CC(=O)c2ccco2)NC(=S)NC(=O)C1C#N
InChIInChI=1S/C13H11N3O5S/c1-20-11(19)13(5-8(17)9-3-2-4-21-9)7(6-14)10(18)15-12(22)16-13/h2-4,7H,5H2,1H3,(H2,15,16,18,22)
InChIKeyWHTWVMJAKQYVDP-UHFFFAOYSA-N
MW321.31 g/mol
LogP-0.09
Rot. Bonds4

About methyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate

methyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate (PubChem CID 4027497) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is methyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate
PubChem CID4027497
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Namemethyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate
SMILESCOC(=O)C1(CC(=O)c2ccco2)NC(=S)NC(=O)C1C#N
InChIInChI=1S/C13H11N3O5S/c1-20-11(19)13(5-8(17)9-3-2-4-21-9)7(6-14)10(18)15-12(22)16-13/h2-4,7H,5H2,1H3,(H2,15,16,18,22)
InChIKeyWHTWVMJAKQYVDP-UHFFFAOYSA-N
XLogP-0.09
TPSA121.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate with MolForge

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Related Compounds

cis-dimethyl (1S,2R)-1,2-dicyano-3-(furan-2-carbonyl)cyclopropane-1,2-dicarboxylate
CID 122214502
(4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
CID 92529043
1-(furan-2-yl)-3-(4-propoxyphenyl)propane-1,3-dione
CID 43321190
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2255217
ethane;1-(furan-2-yl)butane-1,3-dione
CID 145463409
1-(furan-2-yl)-4-methoxy-4-methylpentane-1,3-dione
CID 165483416
4-ethoxy-1-(furan-2-yl)butan-1-one
CID 105099293
calcium;1-(furan-2-yl)butane-1,3-dione;hydride
CID 173386868
5-ethyl-3-[2-(furan-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 60623077
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
1-(furan-2-yl)-2-(prop-2-ynylamino)ethanone
CID 116589590
1-(3,4-dimethoxyphenyl)-3-(furan-2-yl)propane-1,3-dione
CID 43321207

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate?
The IUPAC name of methyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate (CID 4027497) is methyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate.
What is the SMILES notation for methyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate?
The canonical SMILES for methyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate is COC(=O)C1(CC(=O)c2ccco2)NC(=S)NC(=O)C1C#N.
What is the InChIKey of methyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate?
The InChIKey is WHTWVMJAKQYVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S/c1-20-11(19)13(5-8(17)9-3-2-4-21-9)7(6-14)10(18)15-12(22)16-13/h2-4,7H,5H2,1H3,(H2,15,16,18,22).
What are the key properties of methyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate?
methyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate has a molecular weight of 321.31 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate is sourced from PubChem (CID 4027497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).