[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate

C19H21ClN2O5S — CID 18169697

IUPAC[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)OCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C19H21ClN2O5S/c1-26-13-2-4-16(23)15(10-13)19(25)27-12-18(24)22-8-6-21(7-9-22)11-14-3-5-17(20)28-14/h2-5,10,23H,6-9,11-12H2,1H3
InChIKeyAEQWHYLCAYNNIU-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.62
Rot. Bonds6

About [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate

[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate (PubChem CID 18169697) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
PubChem CID18169697
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)OCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C19H21ClN2O5S/c1-26-13-2-4-16(23)15(10-13)19(25)27-12-18(24)22-8-6-21(7-9-22)11-14-3-5-17(20)28-14/h2-5,10,23H,6-9,11-12H2,1H3
InChIKeyAEQWHYLCAYNNIU-UHFFFAOYSA-N
XLogP2.62
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate with MolForge

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 2-hydroxy-5-methoxybenzoate
CID 7442206
[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16570175
[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 18169535
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 64684882
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 27841620
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-5-hydroxypentan-1-one
CID 79199876
[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16572823
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methoxypropan-1-one
CID 106111928
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 41105144
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-hydroxypentan-1-one
CID 79204548
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 62491432

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
The IUPAC name of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate (CID 18169697) is [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate.
What is the SMILES notation for [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
The canonical SMILES for [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate is COc1ccc(O)c(C(=O)OCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)c1.
What is the InChIKey of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
The InChIKey is AEQWHYLCAYNNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-26-13-2-4-16(23)15(10-13)19(25)27-12-18(24)22-8-6-21(7-9-22)11-14-3-5-17(20)28-14/h2-5,10,23H,6-9,11-12H2,1H3.
What are the key properties of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate has a molecular weight of 424.91 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 18169697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).