methyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate

C21H21N5O6S — CID 166724659

IUPACmethyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)c(O)c3)nc(C(C)S)n2)cc1O
InChIInChI=1S/C21H21N5O6S/c1-10(33)17-24-20(22-11-4-6-13(15(27)8-11)18(29)31-2)26-21(25-17)23-12-5-7-14(16(28)9-12)19(30)32-3/h4-10,27-28,33H,1-3H3,(H2,22,23,24,25,26)
InChIKeyVHJSMWPPKFRDDN-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.33
Rot. Bonds7

About methyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate

methyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 166724659) has the molecular formula C21H21N5O6S and a molecular weight of 471.50 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID166724659
Molecular FormulaC21H21N5O6S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC Namemethyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)c(O)c3)nc(C(C)S)n2)cc1O
InChIInChI=1S/C21H21N5O6S/c1-10(33)17-24-20(22-11-4-6-13(15(27)8-11)18(29)31-2)26-21(25-17)23-12-5-7-14(16(28)9-12)19(30)32-3/h4-10,27-28,33H,1-3H3,(H2,22,23,24,25,26)
InChIKeyVHJSMWPPKFRDDN-UHFFFAOYSA-N
XLogP3.33
TPSA155.79 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate (CID 166724659) is methyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)c(O)c3)nc(C(C)S)n2)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is VHJSMWPPKFRDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6S/c1-10(33)17-24-20(22-11-4-6-13(15(27)8-11)18(29)31-2)26-21(25-17)23-12-5-7-14(16(28)9-12)19(30)32-3/h4-10,27-28,33H,1-3H3,(H2,22,23,24,25,26).
What are the key properties of methyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate?
methyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 471.50 g/mol, XLogP of 3.33, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[[4-(3-hydroxy-4-methoxycarbonylanilino)-6-(1-sulfanylethyl)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 166724659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).