[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate

C19H23BrN2O4S — CID 2107183

IUPAC[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NNC(=O)c1cccs1
InChIInChI=1S/C19H23BrN2O4S/c20-19-7-12-4-13(8-19)6-18(5-12,11-19)9-16(24)26-10-15(23)21-22-17(25)14-2-1-3-27-14/h1-3,12-13H,4-11H2,(H,21,23)(H,22,25)/t12-,13+,18?,19?
InChIKeyCNGCYKRJEYQLBQ-NFAYLAGKSA-N
MW455.37 g/mol
LogP3.18
Rot. Bonds5

About [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (PubChem CID 2107183) has the molecular formula C19H23BrN2O4S and a molecular weight of 455.37 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
PubChem CID2107183
Molecular FormulaC19H23BrN2O4S
Molecular Weight455.37 g/mol
Exact Mass454.06
IUPAC Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NNC(=O)c1cccs1
InChIInChI=1S/C19H23BrN2O4S/c20-19-7-12-4-13(8-19)6-18(5-12,11-19)9-16(24)26-10-15(23)21-22-17(25)14-2-1-3-27-14/h1-3,12-13H,4-11H2,(H,21,23)(H,22,25)/t12-,13+,18?,19?
InChIKeyCNGCYKRJEYQLBQ-NFAYLAGKSA-N
XLogP3.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (CID 2107183) is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.
What is the SMILES notation for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The canonical SMILES for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is O=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NNC(=O)c1cccs1.
What is the InChIKey of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The InChIKey is CNGCYKRJEYQLBQ-NFAYLAGKSA-N. The full InChI is InChI=1S/C19H23BrN2O4S/c20-19-7-12-4-13(8-19)6-18(5-12,11-19)9-16(24)26-10-15(23)21-22-17(25)14-2-1-3-27-14/h1-3,12-13H,4-11H2,(H,21,23)(H,22,25)/t12-,13+,18?,19?.
What are the key properties of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate has a molecular weight of 455.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is sourced from PubChem (CID 2107183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).