[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate

C18H18ClN3O4S — CID 8509538

IUPAC[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)ccc1Cl
InChIInChI=1S/C18H18ClN3O4S/c19-13-4-3-12(10-14(13)20)18(25)26-11-16(23)21-5-7-22(8-6-21)17(24)15-2-1-9-27-15/h1-4,9-10H,5-8,11,20H2
InChIKeySCDPHUKDJIMCCD-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.13
Rot. Bonds4

About [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate

[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate (PubChem CID 8509538) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate
PubChem CID8509538
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)ccc1Cl
InChIInChI=1S/C18H18ClN3O4S/c19-13-4-3-12(10-14(13)20)18(25)26-11-16(23)21-5-7-22(8-6-21)17(24)15-2-1-9-27-15/h1-4,9-10H,5-8,11,20H2
InChIKeySCDPHUKDJIMCCD-UHFFFAOYSA-N
XLogP2.13
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate
CID 46814013
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968028
(2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate
CID 7968151
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate
CID 9078959
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571742
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-piperidin-1-ylethyl) thiophene-2-carboxylate
CID 2356154
(2-oxo-2-piperidin-1-ylethyl) 4-amino-3-chlorobenzoate
CID 78997712
[4-chloro-3-(trifluoromethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 86780452
[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] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate (CID 8509538) is [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)ccc1Cl.
What is the InChIKey of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate?
The InChIKey is SCDPHUKDJIMCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c19-13-4-3-12(10-14(13)20)18(25)26-11-16(23)21-5-7-22(8-6-21)17(24)15-2-1-9-27-15/h1-4,9-10H,5-8,11,20H2.
What are the key properties of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate?
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate has a molecular weight of 407.88 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 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] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 8509538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).