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

C11H11N3O3S — CID 6545633

IUPACmethyl 2-[[(3S,4R)-3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)[C@H](C)[C@@H](C#N)C(=O)N1
InChIInChI=1S/C11H11N3O3S/c1-6-7(3-12)10(16)14-11(8(6)4-13)18-5-9(15)17-2/h6-7H,5H2,1-2H3,(H,14,16)/t6-,7-/m1/s1
InChIKeyBPALEUDCOJBWKA-RNFRBKRXSA-N
MW265.29 g/mol
LogP0.53
Rot. Bonds3

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

methyl 2-[[(3S,4R)-3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 6545633) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is methyl 2-[[(3S,4R)-3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3S,4R)-3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID6545633
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Namemethyl 2-[[(3S,4R)-3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)[C@H](C)[C@@H](C#N)C(=O)N1
InChIInChI=1S/C11H11N3O3S/c1-6-7(3-12)10(16)14-11(8(6)4-13)18-5-9(15)17-2/h6-7H,5H2,1-2H3,(H,14,16)/t6-,7-/m1/s1
InChIKeyBPALEUDCOJBWKA-RNFRBKRXSA-N
XLogP0.53
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(3S,4R)-3,5-dicyano-4-methyl-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-[[(3S,4R)-3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[(3S,4R)-3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 6545633) is methyl 2-[[(3S,4R)-3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(3S,4R)-3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[(3S,4R)-3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is COC(=O)CSC1=C(C#N)[C@H](C)[C@@H](C#N)C(=O)N1.
What is the InChIKey of methyl 2-[[(3S,4R)-3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is BPALEUDCOJBWKA-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-6-7(3-12)10(16)14-11(8(6)4-13)18-5-9(15)17-2/h6-7H,5H2,1-2H3,(H,14,16)/t6-,7-/m1/s1.
What are the key properties of methyl 2-[[(3S,4R)-3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
methyl 2-[[(3S,4R)-3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 265.29 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,4R)-3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 6545633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).