ethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate

C19H22N2O3S2 — CID 43035113

IUPACethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2SCc2ccsc2)CC1
InChIInChI=1S/C19H22N2O3S2/c1-2-24-19(23)21-10-8-20(9-11-21)18(22)16-5-3-4-6-17(16)26-14-15-7-12-25-13-15/h3-7,12-13H,2,8-11,14H2,1H3
InChIKeyUYOJZQCGXOMGER-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.95
Rot. Bonds5

About ethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate

ethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate (PubChem CID 43035113) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is ethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate
PubChem CID43035113
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Nameethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2SCc2ccsc2)CC1
InChIInChI=1S/C19H22N2O3S2/c1-2-24-19(23)21-10-8-20(9-11-21)18(22)16-5-3-4-6-17(16)26-14-15-7-12-25-13-15/h3-7,12-13H,2,8-11,14H2,1H3
InChIKeyUYOJZQCGXOMGER-UHFFFAOYSA-N
XLogP3.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate (CID 43035113) is ethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccccc2SCc2ccsc2)CC1.
What is the InChIKey of ethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate?
The InChIKey is UYOJZQCGXOMGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-2-24-19(23)21-10-8-20(9-11-21)18(22)16-5-3-4-6-17(16)26-14-15-7-12-25-13-15/h3-7,12-13H,2,8-11,14H2,1H3.
What are the key properties of ethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 43035113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).