ethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate

C27H33FN2O3S2 — CID 22468467

IUPACethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CCN(CCSc2cccs2)CC1
InChIInChI=1S/C27H33FN2O3S2/c1-3-33-26(31)27(11-13-30(14-12-27)15-17-35-25-7-5-16-34-25)10-4-6-21-22-18-20(32-2)8-9-24(22)29-19-23(21)28/h5,7-9,16,18-19H,3-4,6,10-15,17H2,1-2H3
InChIKeyNVCUZDUORFAZIW-UHFFFAOYSA-N
MW516.70 g/mol
LogP6.20
Rot. Bonds11

About ethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate

ethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate (PubChem CID 22468467) has the molecular formula C27H33FN2O3S2 and a molecular weight of 516.70 g/mol. Its IUPAC name is ethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate
PubChem CID22468467
Molecular FormulaC27H33FN2O3S2
Molecular Weight516.70 g/mol
Exact Mass516.19
IUPAC Nameethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CCN(CCSc2cccs2)CC1
InChIInChI=1S/C27H33FN2O3S2/c1-3-33-26(31)27(11-13-30(14-12-27)15-17-35-25-7-5-16-34-25)10-4-6-21-22-18-20(32-2)8-9-24(22)29-19-23(21)28/h5,7-9,16,18-19H,3-4,6,10-15,17H2,1-2H3
InChIKeyNVCUZDUORFAZIW-UHFFFAOYSA-N
XLogP6.20
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.70
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate (CID 22468467) is ethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate is CCOC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CCN(CCSc2cccs2)CC1.
What is the InChIKey of ethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate?
The InChIKey is NVCUZDUORFAZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O3S2/c1-3-33-26(31)27(11-13-30(14-12-27)15-17-35-25-7-5-16-34-25)10-4-6-21-22-18-20(32-2)8-9-24(22)29-19-23(21)28/h5,7-9,16,18-19H,3-4,6,10-15,17H2,1-2H3.
What are the key properties of ethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate?
ethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate has a molecular weight of 516.70 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 22468467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).