ethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate

C20H19NO2S2 — CID 175316439

IUPACethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1CCC1Sc1ccc(-c2ccnc3ccccc23)s1
InChIInChI=1S/C20H19NO2S2/c1-2-23-20(22)15-7-8-18(15)25-19-10-9-17(24-19)14-11-12-21-16-6-4-3-5-13(14)16/h3-6,9-12,15,18H,2,7-8H2,1H3
InChIKeyBWGAGDFPRCTKNT-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.40
Rot. Bonds5

About ethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate

ethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate (PubChem CID 175316439) has the molecular formula C20H19NO2S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is ethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate
PubChem CID175316439
Molecular FormulaC20H19NO2S2
Molecular Weight369.51 g/mol
Exact Mass369.09
IUPAC Nameethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1CCC1Sc1ccc(-c2ccnc3ccccc23)s1
InChIInChI=1S/C20H19NO2S2/c1-2-23-20(22)15-7-8-18(15)25-19-10-9-17(24-19)14-11-12-21-16-6-4-3-5-13(14)16/h3-6,9-12,15,18H,2,7-8H2,1H3
InChIKeyBWGAGDFPRCTKNT-UHFFFAOYSA-N
XLogP5.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate (CID 175316439) is ethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate is CCOC(=O)C1CCC1Sc1ccc(-c2ccnc3ccccc23)s1.
What is the InChIKey of ethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate?
The InChIKey is BWGAGDFPRCTKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S2/c1-2-23-20(22)15-7-8-18(15)25-19-10-9-17(24-19)14-11-12-21-16-6-4-3-5-13(14)16/h3-6,9-12,15,18H,2,7-8H2,1H3.
What are the key properties of ethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate?
ethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate has a molecular weight of 369.51 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-quinolin-4-ylthiophen-2-yl)sulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 175316439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).