methyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate

C14H19ClN2O3S — CID 103404033

IUPACmethyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)c2scc(C)c2Cl)CC1
InChIInChI=1S/C14H19ClN2O3S/c1-10-9-21-13(12(10)15)14(19)17-7-5-16(6-8-17)4-3-11(18)20-2/h9H,3-8H2,1-2H3
InChIKeyZGIVLYKLEGBZAA-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.03
Rot. Bonds4

About methyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate

methyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate (PubChem CID 103404033) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is methyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate
PubChem CID103404033
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Namemethyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)c2scc(C)c2Cl)CC1
InChIInChI=1S/C14H19ClN2O3S/c1-10-9-21-13(12(10)15)14(19)17-7-5-16(6-8-17)4-3-11(18)20-2/h9H,3-8H2,1-2H3
InChIKeyZGIVLYKLEGBZAA-UHFFFAOYSA-N
XLogP2.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate
CID 78950196
(4-aminopiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103403494
(3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone
CID 103399757
(3-chloro-4-methylthiophen-2-yl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 103403190
(3-chloro-4-methylthiophen-2-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 103403204
methyl 3-[4-(pyridazine-4-carbonyl)piperazin-1-yl]propanoate
CID 115769373
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
CID 106838953
(3-chloro-4-methylthiophen-2-yl)-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]methanone
CID 119048008
methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate
CID 113219646
methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate
CID 60699890
methyl 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoate
CID 113221897
methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate
CID 115534236

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate (CID 103404033) is methyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C(=O)c2scc(C)c2Cl)CC1.
What is the InChIKey of methyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate?
The InChIKey is ZGIVLYKLEGBZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-10-9-21-13(12(10)15)14(19)17-7-5-16(6-8-17)4-3-11(18)20-2/h9H,3-8H2,1-2H3.
What are the key properties of methyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate?
methyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate has a molecular weight of 330.84 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 103404033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).