methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate

C16H12Cl2N4O2S — CID 74221164

IUPACmethyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nc(Cl)nc(-c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C16H12Cl2N4O2S/c1-24-13(23)8-9-2-4-10(5-3-9)19-16-21-14(20-15(18)22-16)11-6-7-12(17)25-11/h2-7H,8H2,1H3,(H,19,20,21,22)
InChIKeyQECFDEJMTHUQRU-UHFFFAOYSA-N
MW395.27 g/mol
LogP4.37
Rot. Bonds5

About methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate

methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate (PubChem CID 74221164) has the molecular formula C16H12Cl2N4O2S and a molecular weight of 395.27 g/mol. Its IUPAC name is methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate
PubChem CID74221164
Molecular FormulaC16H12Cl2N4O2S
Molecular Weight395.27 g/mol
Exact Mass394.01
IUPAC Namemethyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nc(Cl)nc(-c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C16H12Cl2N4O2S/c1-24-13(23)8-9-2-4-10(5-3-9)19-16-21-14(20-15(18)22-16)11-6-7-12(17)25-11/h2-7H,8H2,1H3,(H,19,20,21,22)
InChIKeyQECFDEJMTHUQRU-UHFFFAOYSA-N
XLogP4.37
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate (CID 74221164) is methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate is COC(=O)Cc1ccc(Nc2nc(Cl)nc(-c3ccc(Cl)s3)n2)cc1.
What is the InChIKey of methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate?
The InChIKey is QECFDEJMTHUQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O2S/c1-24-13(23)8-9-2-4-10(5-3-9)19-16-21-14(20-15(18)22-16)11-6-7-12(17)25-11/h2-7H,8H2,1H3,(H,19,20,21,22).
What are the key properties of methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate?
methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate has a molecular weight of 395.27 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate is sourced from PubChem (CID 74221164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).