methyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate

C19H14N2O3S — CID 658573

IUPACmethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N
InChIInChI=1S/C19H14N2O3S/c1-23-18(22)12-25-19-15(11-20)14(17-8-5-9-24-17)10-16(21-19)13-6-3-2-4-7-13/h2-10H,12H2,1H3
InChIKeyACIZZXXGRGTORB-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.15
Rot. Bonds5

About methyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate

methyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate (PubChem CID 658573) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate
PubChem CID658573
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Namemethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N
InChIInChI=1S/C19H14N2O3S/c1-23-18(22)12-25-19-15(11-20)14(17-8-5-9-24-17)10-16(21-19)13-6-3-2-4-7-13/h2-10H,12H2,1H3
InChIKeyACIZZXXGRGTORB-UHFFFAOYSA-N
XLogP4.15
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate (CID 658573) is methyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate is COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N.
What is the InChIKey of methyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate?
The InChIKey is ACIZZXXGRGTORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-23-18(22)12-25-19-15(11-20)14(17-8-5-9-24-17)10-16(21-19)13-6-3-2-4-7-13/h2-10H,12H2,1H3.
What are the key properties of methyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate has a molecular weight of 350.40 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 658573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).