[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate

C17H15N3O4S — CID 7803041

IUPAC[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCc1cc(SC#N)cc(C)c1NC(=O)COC(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C17H15N3O4S/c1-11-7-13(25-10-18)8-12(2)16(11)19-15(21)9-24-17(22)14-5-3-4-6-20(14)23/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyONQFLNTZFLALSJ-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.31
Rot. Bonds5

About [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate

[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7803041) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7803041
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCc1cc(SC#N)cc(C)c1NC(=O)COC(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C17H15N3O4S/c1-11-7-13(25-10-18)8-12(2)16(11)19-15(21)9-24-17(22)14-5-3-4-6-20(14)23/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyONQFLNTZFLALSJ-UHFFFAOYSA-N
XLogP2.31
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980728
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193432
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765438
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021360
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012657
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate
CID 7790460
[2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803201
[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803092
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
CID 7864241
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803897
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8532079
[2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803250

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7803041) is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is Cc1cc(SC#N)cc(C)c1NC(=O)COC(=O)c1cccc[n+]1[O-].
What is the InChIKey of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is ONQFLNTZFLALSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-11-7-13(25-10-18)8-12(2)16(11)19-15(21)9-24-17(22)14-5-3-4-6-20(14)23/h3-8H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7803041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).