[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

C23H25ClN4O4S — CID 16572823

IUPAC[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H25ClN4O4S/c1-2-9-28-22(30)18-6-4-3-5-17(18)21(25-28)23(31)32-15-20(29)27-12-10-26(11-13-27)14-16-7-8-19(24)33-16/h3-8H,2,9-15H2,1H3
InChIKeyVPQOPESSNDDXIY-UHFFFAOYSA-N
MW489.00 g/mol
LogP3.02
Rot. Bonds7

About [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 16572823) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID16572823
Molecular FormulaC23H25ClN4O4S
Molecular Weight489.00 g/mol
Exact Mass488.13
IUPAC Name[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H25ClN4O4S/c1-2-9-28-22(30)18-6-4-3-5-17(18)21(25-28)23(31)32-15-20(29)27-12-10-26(11-13-27)14-16-7-8-19(24)33-16/h3-8H,2,9-15H2,1H3
InChIKeyVPQOPESSNDDXIY-UHFFFAOYSA-N
XLogP3.02
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16610704
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502564
[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 18169535
[2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557682
(2-morpholin-4-yl-2-oxoethyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500559
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680401
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55453807
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 42966054
[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 18169697
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502559

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 16572823) is [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)c2ccccc2c1=O.
What is the InChIKey of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is VPQOPESSNDDXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c1-2-9-28-22(30)18-6-4-3-5-17(18)21(25-28)23(31)32-15-20(29)27-12-10-26(11-13-27)14-16-7-8-19(24)33-16/h3-8H,2,9-15H2,1H3.
What are the key properties of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 489.00 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 16572823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).