4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate

C19H13N7O5S — CID 53296221

IUPAC4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1-c1c(C#N)c(N)nc(SCC(=O)Nc2cccc(C(=O)O)c2)c1C#N
InChIInChI=1S/C19H13N7O5S/c1-26-15(19(30)31-25-26)14-11(6-20)16(22)24-17(12(14)7-21)32-8-13(27)23-10-4-2-3-9(5-10)18(28)29/h2-5H,8H2,1H3,(H4-,22,23,24,25,27,28,29,30)
InChIKeyLGPCPGYROILVOS-UHFFFAOYSA-N
MW451.42 g/mol
LogP0.39
Rot. Bonds6

About 4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate

4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53296221) has the molecular formula C19H13N7O5S and a molecular weight of 451.42 g/mol. Its IUPAC name is 4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
PubChem CID53296221
Molecular FormulaC19H13N7O5S
Molecular Weight451.42 g/mol
Exact Mass451.07
IUPAC Name4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1-c1c(C#N)c(N)nc(SCC(=O)Nc2cccc(C(=O)O)c2)c1C#N
InChIInChI=1S/C19H13N7O5S/c1-26-15(19(30)31-25-26)14-11(6-20)16(22)24-17(12(14)7-21)32-8-13(27)23-10-4-2-3-9(5-10)18(28)29/h2-5H,8H2,1H3,(H4-,22,23,24,25,27,28,29,30)
InChIKeyLGPCPGYROILVOS-UHFFFAOYSA-N
XLogP0.39
TPSA205.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296199
4-[2-amino-6-[2-(5-carboxy-2-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296205
4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296371
4-[2-amino-3,5-dicyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296169
4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296147
4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296303
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1243855
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 1285620
4-[2-amino-6-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295482
2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 53296228
4-[2-amino-3,5-dicyano-6-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295434
4-[2-amino-3,5-dicyano-6-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295530

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (CID 53296221) is 4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1-c1c(C#N)c(N)nc(SCC(=O)Nc2cccc(C(=O)O)c2)c1C#N.
What is the InChIKey of 4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is LGPCPGYROILVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N7O5S/c1-26-15(19(30)31-25-26)14-11(6-20)16(22)24-17(12(14)7-21)32-8-13(27)23-10-4-2-3-9(5-10)18(28)29/h2-5H,8H2,1H3,(H4-,22,23,24,25,27,28,29,30).
What are the key properties of 4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?
4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 451.42 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).