ethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate

C23H26N2O3S — CID 129232808

IUPACethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)(CC)Sc1ccnc2ccc(-c3ccnc(OC)c3)cc12
InChIInChI=1S/C23H26N2O3S/c1-5-23(6-2,22(26)28-7-3)29-20-11-13-24-19-9-8-16(14-18(19)20)17-10-12-25-21(15-17)27-4/h8-15H,5-7H2,1-4H3
InChIKeyJZCAWHVBBMKOBM-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.52
Rot. Bonds8

About ethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate

ethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate (PubChem CID 129232808) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is ethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate
PubChem CID129232808
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Nameethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)(CC)Sc1ccnc2ccc(-c3ccnc(OC)c3)cc12
InChIInChI=1S/C23H26N2O3S/c1-5-23(6-2,22(26)28-7-3)29-20-11-13-24-19-9-8-16(14-18(19)20)17-10-12-25-21(15-17)27-4/h8-15H,5-7H2,1-4H3
InChIKeyJZCAWHVBBMKOBM-UHFFFAOYSA-N
XLogP5.52
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate?
The IUPAC name of ethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate (CID 129232808) is ethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate.
What is the SMILES notation for ethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate?
The canonical SMILES for ethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate is CCOC(=O)C(CC)(CC)Sc1ccnc2ccc(-c3ccnc(OC)c3)cc12.
What is the InChIKey of ethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate?
The InChIKey is JZCAWHVBBMKOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-5-23(6-2,22(26)28-7-3)29-20-11-13-24-19-9-8-16(14-18(19)20)17-10-12-25-21(15-17)27-4/h8-15H,5-7H2,1-4H3.
What are the key properties of ethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate?
ethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate has a molecular weight of 410.54 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate is sourced from PubChem (CID 129232808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).