methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate

C21H25ClN2O3S — CID 55492463

IUPACmethyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate
SMILESCCc1sc(C(=O)N2CCN(C(C(=O)OC)c3ccccc3Cl)CC2)cc1C
InChIInChI=1S/C21H25ClN2O3S/c1-4-17-14(2)13-18(28-17)20(25)24-11-9-23(10-12-24)19(21(26)27-3)15-7-5-6-8-16(15)22/h5-8,13,19H,4,9-12H2,1-3H3
InChIKeyGSRIXJCTNPHYDI-UHFFFAOYSA-N
MW420.96 g/mol
LogP3.94
Rot. Bonds5

About methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate

methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate (PubChem CID 55492463) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate
PubChem CID55492463
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate
SMILESCCc1sc(C(=O)N2CCN(C(C(=O)OC)c3ccccc3Cl)CC2)cc1C
InChIInChI=1S/C21H25ClN2O3S/c1-4-17-14(2)13-18(28-17)20(25)24-11-9-23(10-12-24)19(21(26)27-3)15-7-5-6-8-16(15)22/h5-8,13,19H,4,9-12H2,1-3H3
InChIKeyGSRIXJCTNPHYDI-UHFFFAOYSA-N
XLogP3.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate (CID 55492463) is methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate is CCc1sc(C(=O)N2CCN(C(C(=O)OC)c3ccccc3Cl)CC2)cc1C.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate?
The InChIKey is GSRIXJCTNPHYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-4-17-14(2)13-18(28-17)20(25)24-11-9-23(10-12-24)19(21(26)27-3)15-7-5-6-8-16(15)22/h5-8,13,19H,4,9-12H2,1-3H3.
What are the key properties of methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate?
methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate has a molecular weight of 420.96 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate is sourced from PubChem (CID 55492463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).