[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate

C17H15Cl2N3O4S — CID 46814013

IUPAC[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C17H15Cl2N3O4S/c18-12-8-11(9-20-15(12)19)17(25)26-10-14(23)21-3-5-22(6-4-21)16(24)13-2-1-7-27-13/h1-2,7-9H,3-6,10H2
InChIKeyMQMNDFNRYDXQGR-UHFFFAOYSA-N
MW428.30 g/mol
LogP2.59
Rot. Bonds4

About [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate

[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 46814013) has the molecular formula C17H15Cl2N3O4S and a molecular weight of 428.30 g/mol. Its IUPAC name is [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID46814013
Molecular FormulaC17H15Cl2N3O4S
Molecular Weight428.30 g/mol
Exact Mass427.02
IUPAC Name[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C17H15Cl2N3O4S/c18-12-8-11(9-20-15(12)19)17(25)26-10-14(23)21-3-5-22(6-4-21)16(24)13-2-1-7-27-13/h1-2,7-9H,3-6,10H2
InChIKeyMQMNDFNRYDXQGR-UHFFFAOYSA-N
XLogP2.59
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate
CID 8509538
(2-oxo-2-piperidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate
CID 4112626
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231016
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520246
4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzamide
CID 8608210
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 2-hydroxy-4-methoxybenzoate
CID 8522085
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 46814534
2-(2,4-dibromophenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 26675446
(2-oxo-2-piperidin-1-ylethyl) thiophene-2-carboxylate
CID 2356154
2-(4-chlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9022679
2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798120
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 2355144

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate (CID 46814013) is [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate is O=C(OCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is MQMNDFNRYDXQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O4S/c18-12-8-11(9-20-15(12)19)17(25)26-10-14(23)21-3-5-22(6-4-21)16(24)13-2-1-7-27-13/h1-2,7-9H,3-6,10H2.
What are the key properties of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate?
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 428.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 46814013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).