ethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate

C13H20N2O2S — CID 66589679

IUPACethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(N2CCNC(C)(C)C2)s1
InChIInChI=1S/C13H20N2O2S/c1-4-17-12(16)10-5-6-11(18-10)15-8-7-14-13(2,3)9-15/h5-6,14H,4,7-9H2,1-3H3
InChIKeyQDCUMJSWGXRQPJ-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.11
Rot. Bonds3

About ethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate

ethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate (PubChem CID 66589679) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate
PubChem CID66589679
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Nameethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(N2CCNC(C)(C)C2)s1
InChIInChI=1S/C13H20N2O2S/c1-4-17-12(16)10-5-6-11(18-10)15-8-7-14-13(2,3)9-15/h5-6,14H,4,7-9H2,1-3H3
InChIKeyQDCUMJSWGXRQPJ-UHFFFAOYSA-N
XLogP2.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate (CID 66589679) is ethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate is CCOC(=O)c1ccc(N2CCNC(C)(C)C2)s1.
What is the InChIKey of ethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate?
The InChIKey is QDCUMJSWGXRQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-17-12(16)10-5-6-11(18-10)15-8-7-14-13(2,3)9-15/h5-6,14H,4,7-9H2,1-3H3.
What are the key properties of ethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate?
ethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate has a molecular weight of 268.38 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 66589679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).