dimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate

C18H18N4O5S — CID 54165404

IUPACdimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate
SMILESCOc1nc(OC)nc(Oc2cccc(-c3cccs3)c2C(=O)ON(C)C)n1
InChIInChI=1S/C18H18N4O5S/c1-22(2)27-15(23)14-11(13-9-6-10-28-13)7-5-8-12(14)26-18-20-16(24-3)19-17(21-18)25-4/h5-10H,1-4H3
InChIKeyORHQMGCASOTEFZ-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.04
Rot. Bonds7

About dimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate

dimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate (PubChem CID 54165404) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is dimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate.

Molecular Properties

Compound Namedimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate
PubChem CID54165404
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Namedimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate
SMILESCOc1nc(OC)nc(Oc2cccc(-c3cccs3)c2C(=O)ON(C)C)n1
InChIInChI=1S/C18H18N4O5S/c1-22(2)27-15(23)14-11(13-9-6-10-28-13)7-5-8-12(14)26-18-20-16(24-3)19-17(21-18)25-4/h5-10H,1-4H3
InChIKeyORHQMGCASOTEFZ-UHFFFAOYSA-N
XLogP3.04
TPSA95.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-6-thiophen-2-ylbenzoate
CID 15679686
methyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate
CID 19989358
methyl 2-methoxy-4-thiophen-2-ylpyridine-3-carboxylate
CID 139645960
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-(4-chlorophenyl)benzoic acid
CID 134122311
2-methyl-6-thiophen-2-ylbenzoic acid
CID 53224798
disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride
CID 173060137
2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-N-methylsulfonylbenzamide
CID 19876585
2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-hydroxybenzaldehyde
CID 19778876
2,6-dimethoxy-N-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 110723339
4-hydroxy-3-methoxy-5-thiophen-2-ylbenzaldehyde
CID 16768660
dimethyl 5-hydroxy-3-thiophen-2-ylbenzene-1,2-dicarboxylate
CID 11098312
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid
CID 19901305

Frequently Asked Questions

What is the IUPAC name of dimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate?
The IUPAC name of dimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate (CID 54165404) is dimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate.
What is the SMILES notation for dimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate?
The canonical SMILES for dimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate is COc1nc(OC)nc(Oc2cccc(-c3cccs3)c2C(=O)ON(C)C)n1.
What is the InChIKey of dimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate?
The InChIKey is ORHQMGCASOTEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-22(2)27-15(23)14-11(13-9-6-10-28-13)7-5-8-12(14)26-18-20-16(24-3)19-17(21-18)25-4/h5-10H,1-4H3.
What are the key properties of dimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate?
dimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate has a molecular weight of 402.43 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate is sourced from PubChem (CID 54165404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).