ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate

C26H25N3O5S — CID 23543930

IUPACethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccsc2)c1=O
InChIInChI=1S/C26H25N3O5S/c1-2-33-26(32)22-23(27-10-12-28(13-11-27)24(30)21-8-5-14-34-21)19-6-3-4-7-20(19)29(25(22)31)16-18-9-15-35-17-18/h3-9,14-15,17H,2,10-13,16H2,1H3
InChIKeyTURVQZODKNUCHU-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.84
Rot. Bonds6

About ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate

ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate (PubChem CID 23543930) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate
PubChem CID23543930
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Nameethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccsc2)c1=O
InChIInChI=1S/C26H25N3O5S/c1-2-33-26(32)22-23(27-10-12-28(13-11-27)24(30)21-8-5-14-34-21)19-6-3-4-7-20(19)29(25(22)31)16-18-9-15-35-17-18/h3-9,14-15,17H,2,10-13,16H2,1H3
InChIKeyTURVQZODKNUCHU-UHFFFAOYSA-N
XLogP3.84
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate (CID 23543930) is ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccsc2)c1=O.
What is the InChIKey of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate?
The InChIKey is TURVQZODKNUCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-2-33-26(32)22-23(27-10-12-28(13-11-27)24(30)21-8-5-14-34-21)19-6-3-4-7-20(19)29(25(22)31)16-18-9-15-35-17-18/h3-9,14-15,17H,2,10-13,16H2,1H3.
What are the key properties of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate?
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate is sourced from PubChem (CID 23543930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).