methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate

C19H20N2O5S — CID 8577409

IUPACmethyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)COC(=O)c2cc(C)nc3ccccc23)CCS1
InChIInChI=1S/C19H20N2O5S/c1-12-9-14(13-5-3-4-6-15(13)20-12)18(23)26-11-17(22)21-7-8-27-16(10-21)19(24)25-2/h3-6,9,16H,7-8,10-11H2,1-2H3/t16-/m0/s1
InChIKeyWZPZZDOEVIWEKR-INIZCTEOSA-N
MW388.45 g/mol
LogP1.82
Rot. Bonds4

About methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate (PubChem CID 8577409) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate
PubChem CID8577409
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Namemethyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)COC(=O)c2cc(C)nc3ccccc23)CCS1
InChIInChI=1S/C19H20N2O5S/c1-12-9-14(13-5-3-4-6-15(13)20-12)18(23)26-11-17(22)21-7-8-27-16(10-21)19(24)25-2/h3-6,9,16H,7-8,10-11H2,1-2H3/t16-/m0/s1
InChIKeyWZPZZDOEVIWEKR-INIZCTEOSA-N
XLogP1.82
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-methylquinoline-4-carboxylate
CID 2633522
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009944
benzyl 2-methylquinoline-4-carboxylate
CID 804130
methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate
CID 9006325
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 23936357
[2-(butan-2-ylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 18074137
methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate
CID 9084221
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009952
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780545
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780546
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 8577430
(3,5-dimethylpiperidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 51161951

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate (CID 8577409) is methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)COC(=O)c2cc(C)nc3ccccc23)CCS1.
What is the InChIKey of methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate?
The InChIKey is WZPZZDOEVIWEKR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-12-9-14(13-5-3-4-6-15(13)20-12)18(23)26-11-17(22)21-7-8-27-16(10-21)19(24)25-2/h3-6,9,16H,7-8,10-11H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 8577409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).