(1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate

C23H23N7O2S — CID 53294832

IUPAC(1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCC(C)c1ccc(-c2c(C#N)c(N)nc(SC/C([O-])=N\c3c[n+](C(C)C)no3)c2C#N)cc1
InChIInChI=1S/C23H23N7O2S/c1-13(2)15-5-7-16(8-6-15)21-17(9-24)22(26)28-23(18(21)10-25)33-12-19(31)27-20-11-30(14(3)4)29-32-20/h5-8,11,13-14H,12H2,1-4H3,(H2-,26,27,28,29,31)
InChIKeyMHYVIFUCBMLOKS-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.24
Rot. Bonds7

About (1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53294832) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is (1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53294832
Molecular FormulaC23H23N7O2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC Name(1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCC(C)c1ccc(-c2c(C#N)c(N)nc(SC/C([O-])=N\c3c[n+](C(C)C)no3)c2C#N)cc1
InChIInChI=1S/C23H23N7O2S/c1-13(2)15-5-7-16(8-6-15)21-17(9-24)22(26)28-23(18(21)10-25)33-12-19(31)27-20-11-30(14(3)4)29-32-20/h5-8,11,13-14H,12H2,1-4H3,(H2-,26,27,28,29,31)
InChIKeyMHYVIFUCBMLOKS-UHFFFAOYSA-N
XLogP3.24
TPSA151.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53294832) is (1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate is CC(C)c1ccc(-c2c(C#N)c(N)nc(SC/C([O-])=N\c3c[n+](C(C)C)no3)c2C#N)cc1.
What is the InChIKey of (1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is MHYVIFUCBMLOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S/c1-13(2)15-5-7-16(8-6-15)21-17(9-24)22(26)28-23(18(21)10-25)33-12-19(31)27-20-11-30(14(3)4)29-32-20/h5-8,11,13-14H,12H2,1-4H3,(H2-,26,27,28,29,31).
What are the key properties of (1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 461.55 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53294832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).