ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H24BrN3O3S — CID 2331317

IUPACethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(NNC(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C18H24BrN3O3S/c1-4-25-18(24)22-7-5-14(6-8-22)20-21-17(23)11-26-16-10-12(2)15(19)9-13(16)3/h5,9-10,20H,4,6-8,11H2,1-3H3,(H,21,23)
InChIKeyPQQIFEAFKZAFEK-UHFFFAOYSA-N
MW442.38 g/mol
LogP3.52
Rot. Bonds6

About ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 2331317) has the molecular formula C18H24BrN3O3S and a molecular weight of 442.38 g/mol. Its IUPAC name is ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID2331317
Molecular FormulaC18H24BrN3O3S
Molecular Weight442.38 g/mol
Exact Mass441.07
IUPAC Nameethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(NNC(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C18H24BrN3O3S/c1-4-25-18(24)22-7-5-14(6-8-22)20-21-17(23)11-26-16-10-12(2)15(19)9-13(16)3/h5,9-10,20H,4,6-8,11H2,1-3H3,(H,21,23)
InChIKeyPQQIFEAFKZAFEK-UHFFFAOYSA-N
XLogP3.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 2331317) is ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CC=C(NNC(=O)CSc2cc(C)c(Br)cc2C)CC1.
What is the InChIKey of ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PQQIFEAFKZAFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3S/c1-4-25-18(24)22-7-5-14(6-8-22)20-21-17(23)11-26-16-10-12(2)15(19)9-13(16)3/h5,9-10,20H,4,6-8,11H2,1-3H3,(H,21,23).
What are the key properties of ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 442.38 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 2331317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).