[6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone

C22H23ClN2O2S — CID 40636886

IUPAC[6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCCc1ccc(-c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c3cc(Cl)ccc3n2)s1
InChIInChI=1S/C22H23ClN2O2S/c1-4-16-6-8-21(28-16)20-10-18(17-9-15(23)5-7-19(17)24-20)22(26)25-11-13(2)27-14(3)12-25/h5-10,13-14H,4,11-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyBULXTJIVMIPIPH-ZIAGYGMSSA-N
MW414.96 g/mol
LogP5.43
Rot. Bonds3

About [6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone

[6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 40636886) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is [6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID40636886
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name[6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCCc1ccc(-c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c3cc(Cl)ccc3n2)s1
InChIInChI=1S/C22H23ClN2O2S/c1-4-16-6-8-21(28-16)20-10-18(17-9-15(23)5-7-19(17)24-20)22(26)25-11-13(2)27-14(3)12-25/h5-10,13-14H,4,11-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyBULXTJIVMIPIPH-ZIAGYGMSSA-N
XLogP5.43
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 40636886) is [6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is CCc1ccc(-c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c3cc(Cl)ccc3n2)s1.
What is the InChIKey of [6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is BULXTJIVMIPIPH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-4-16-6-8-21(28-16)20-10-18(17-9-15(23)5-7-19(17)24-20)22(26)25-11-13(2)27-14(3)12-25/h5-10,13-14H,4,11-12H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of [6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
[6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 414.96 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 40636886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).