ethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate

C12H18N2O2S — CID 57440415

IUPACethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C)CC2)s1
InChIInChI=1S/C12H18N2O2S/c1-3-16-12(15)10-4-5-11(17-10)14-8-6-13(2)7-9-14/h4-5H,3,6-9H2,1-2H3
InChIKeyMVUBDTQMGLCSEY-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.68
Rot. Bonds3

About ethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate

ethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate (PubChem CID 57440415) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is ethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate
PubChem CID57440415
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Nameethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C)CC2)s1
InChIInChI=1S/C12H18N2O2S/c1-3-16-12(15)10-4-5-11(17-10)14-8-6-13(2)7-9-14/h4-5H,3,6-9H2,1-2H3
InChIKeyMVUBDTQMGLCSEY-UHFFFAOYSA-N
XLogP1.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate (CID 57440415) is ethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate is CCOC(=O)c1ccc(N2CCN(C)CC2)s1.
What is the InChIKey of ethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate?
The InChIKey is MVUBDTQMGLCSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-16-12(15)10-4-5-11(17-10)14-8-6-13(2)7-9-14/h4-5H,3,6-9H2,1-2H3.
What are the key properties of ethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate?
ethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate has a molecular weight of 254.35 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 57440415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).