ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate

C25H27N3O5S — CID 130282803

IUPACethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(CC=O)(NS(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIInChI=1S/C25H27N3O5S/c1-3-32-24(30)28-16-25(17-28,12-13-29)27-34(31)21-10-8-20(9-11-21)33-15-19-14-18(2)26-23-7-5-4-6-22(19)23/h4-11,13-14,27H,3,12,15-17H2,1-2H3
InChIKeyDXRUSPUYSUQSEU-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.53
Rot. Bonds9

About ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate

ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate (PubChem CID 130282803) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate
PubChem CID130282803
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Nameethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(CC=O)(NS(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIInChI=1S/C25H27N3O5S/c1-3-32-24(30)28-16-25(17-28,12-13-29)27-34(31)21-10-8-20(9-11-21)33-15-19-14-18(2)26-23-7-5-4-6-22(19)23/h4-11,13-14,27H,3,12,15-17H2,1-2H3
InChIKeyDXRUSPUYSUQSEU-UHFFFAOYSA-N
XLogP3.53
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-hydroxy-1-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide
CID 130293043
1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide
CID 130282854
4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid
CID 22032785
4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide
CID 130282667
N-[1-[2-(dimethylamino)-2-methylpropanoyl]-3-(2-oxoethyl)azetidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzenesulfonamide
CID 130283002
methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate
CID 130273576
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 71115316
N-hydroxy-2-[1-(2-methoxyacetyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidin-3-yl]acetamide
CID 130274980
N-[1-acetyl-3-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10322745
1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 67562723
cis-(1S,2R)-2-methoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 24800832

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate?
The IUPAC name of ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate (CID 130282803) is ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate?
The canonical SMILES for ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate is CCOC(=O)N1CC(CC=O)(NS(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1.
What is the InChIKey of ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate?
The InChIKey is DXRUSPUYSUQSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-3-32-24(30)28-16-25(17-28,12-13-29)27-34(31)21-10-8-20(9-11-21)33-15-19-14-18(2)26-23-7-5-4-6-22(19)23/h4-11,13-14,27H,3,12,15-17H2,1-2H3.
What are the key properties of ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate?
ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate is sourced from PubChem (CID 130282803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).