methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate

C13H19ClN2O2S — CID 113219646

IUPACmethyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H19ClN2O2S/c1-18-13(17)4-5-15-6-8-16(9-7-15)10-11-2-3-12(14)19-11/h2-3H,4-10H2,1H3
InChIKeyQGFDVMLTGQVUMS-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.08
Rot. Bonds5

About methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate

methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate (PubChem CID 113219646) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate
PubChem CID113219646
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Namemethyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H19ClN2O2S/c1-18-13(17)4-5-15-6-8-16(9-7-15)10-11-2-3-12(14)19-11/h2-3H,4-10H2,1H3
InChIKeyQGFDVMLTGQVUMS-UHFFFAOYSA-N
XLogP2.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate (CID 113219646) is methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate?
The InChIKey is QGFDVMLTGQVUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-18-13(17)4-5-15-6-8-16(9-7-15)10-11-2-3-12(14)19-11/h2-3H,4-10H2,1H3.
What are the key properties of methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate?
methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate has a molecular weight of 302.83 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 113219646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).