4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C24H16N6O4S — CID 53290157

IUPAC4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)cc1
InChIInChI=1S/C24H16N6O4S/c1-33-16-9-7-15(8-10-16)30-21(24(32)34-29-30)19(31)13-35-23-18(12-26)20(14-5-3-2-4-6-14)17(11-25)22(27)28-23/h2-10H,13H2,1H3,(H2-,27,28,29,31,32)
InChIKeyYHJHBTROOJDGDO-UHFFFAOYSA-N
MW484.50 g/mol
LogP2.40
Rot. Bonds7

About 4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53290157) has the molecular formula C24H16N6O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53290157
Molecular FormulaC24H16N6O4S
Molecular Weight484.50 g/mol
Exact Mass484.10
IUPAC Name4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)cc1
InChIInChI=1S/C24H16N6O4S/c1-33-16-9-7-15(8-10-16)30-21(24(32)34-29-30)19(31)13-35-23-18(12-26)20(14-5-3-2-4-6-14)17(11-25)22(27)28-23/h2-10H,13H2,1H3,(H2-,27,28,29,31,32)
InChIKeyYHJHBTROOJDGDO-UHFFFAOYSA-N
XLogP2.40
TPSA165.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58740095
4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290263
2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 58739635
2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739426
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270
3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate
CID 53290123
4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate
CID 53296505
2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58740016
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290235
4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
CID 137258932
2-amino-4-(4-methoxyphenyl)-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3,5-dicarbonitrile;ethane
CID 142055219
2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739979

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53290157) is 4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)cc1.
What is the InChIKey of 4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is YHJHBTROOJDGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6O4S/c1-33-16-9-7-15(8-10-16)30-21(24(32)34-29-30)19(31)13-35-23-18(12-26)20(14-5-3-2-4-6-14)17(11-25)22(27)28-23/h2-10H,13H2,1H3,(H2-,27,28,29,31,32).
What are the key properties of 4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 484.50 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).