ethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate

C16H21N3O2S — CID 75524841

IUPACethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C)c2cnc3ccsc3c2)CC1
InChIInChI=1S/C16H21N3O2S/c1-3-21-16(20)19-7-5-18(6-8-19)12(2)13-10-15-14(17-11-13)4-9-22-15/h4,9-12H,3,5-8H2,1-2H3
InChIKeyWOUMOGUWHZXVMM-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.13
Rot. Bonds3

About ethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate

ethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate (PubChem CID 75524841) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate
PubChem CID75524841
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nameethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C)c2cnc3ccsc3c2)CC1
InChIInChI=1S/C16H21N3O2S/c1-3-21-16(20)19-7-5-18(6-8-19)12(2)13-10-15-14(17-11-13)4-9-22-15/h4,9-12H,3,5-8H2,1-2H3
InChIKeyWOUMOGUWHZXVMM-UHFFFAOYSA-N
XLogP3.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate (CID 75524841) is ethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(C)c2cnc3ccsc3c2)CC1.
What is the InChIKey of ethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate?
The InChIKey is WOUMOGUWHZXVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-21-16(20)19-7-5-18(6-8-19)12(2)13-10-15-14(17-11-13)4-9-22-15/h4,9-12H,3,5-8H2,1-2H3.
What are the key properties of ethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate?
ethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-thieno[3,2-b]pyridin-6-ylethyl)piperazine-1-carboxylate is sourced from PubChem (CID 75524841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).