ethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate

C27H34N2O4S2 — CID 59398305

IUPACethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCn2c(=O)ccc3ccc(OC)cc32)CCN(CCSc2cccs2)CC1
InChIInChI=1S/C27H34N2O4S2/c1-3-33-26(31)27(12-15-28(16-13-27)17-19-35-25-6-4-18-34-25)11-5-14-29-23-20-22(32-2)9-7-21(23)8-10-24(29)30/h4,6-10,18,20H,3,5,11-17,19H2,1-2H3
InChIKeyGTYRXSKUTLCQJT-UHFFFAOYSA-N
MW514.71 g/mol
LogP5.29
Rot. Bonds11

About ethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate

ethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate (PubChem CID 59398305) has the molecular formula C27H34N2O4S2 and a molecular weight of 514.71 g/mol. Its IUPAC name is ethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate
PubChem CID59398305
Molecular FormulaC27H34N2O4S2
Molecular Weight514.71 g/mol
Exact Mass514.20
IUPAC Nameethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCn2c(=O)ccc3ccc(OC)cc32)CCN(CCSc2cccs2)CC1
InChIInChI=1S/C27H34N2O4S2/c1-3-33-26(31)27(12-15-28(16-13-27)17-19-35-25-6-4-18-34-25)11-5-14-29-23-20-22(32-2)9-7-21(23)8-10-24(29)30/h4,6-10,18,20H,3,5,11-17,19H2,1-2H3
InChIKeyGTYRXSKUTLCQJT-UHFFFAOYSA-N
XLogP5.29
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate (CID 59398305) is ethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate is CCOC(=O)C1(CCCn2c(=O)ccc3ccc(OC)cc32)CCN(CCSc2cccs2)CC1.
What is the InChIKey of ethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate?
The InChIKey is GTYRXSKUTLCQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S2/c1-3-33-26(31)27(12-15-28(16-13-27)17-19-35-25-6-4-18-34-25)11-5-14-29-23-20-22(32-2)9-7-21(23)8-10-24(29)30/h4,6-10,18,20H,3,5,11-17,19H2,1-2H3.
What are the key properties of ethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate?
ethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate has a molecular weight of 514.71 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 59398305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).