diethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate

C24H21BrN2O6S — CID 10940554

IUPACdiethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(NC(=S)NC(=O)c3ccccc3)c(Br)cc-2c(C(=O)OCC)c1O
InChIInChI=1S/C24H21BrN2O6S/c1-3-32-22(30)18-14-10-11-17(26-24(34)27-21(29)13-8-6-5-7-9-13)16(25)12-15(14)19(20(18)28)23(31)33-4-2/h5-12,28H,3-4H2,1-2H3,(H2,26,27,29,34)
InChIKeyFVEGZFMXWMEEHQ-UHFFFAOYSA-N
MW545.41 g/mol
LogP4.74
Rot. Bonds6

About diethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate

diethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate (PubChem CID 10940554) has the molecular formula C24H21BrN2O6S and a molecular weight of 545.41 g/mol. Its IUPAC name is diethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate
PubChem CID10940554
Molecular FormulaC24H21BrN2O6S
Molecular Weight545.41 g/mol
Exact Mass544.03
IUPAC Namediethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(NC(=S)NC(=O)c3ccccc3)c(Br)cc-2c(C(=O)OCC)c1O
InChIInChI=1S/C24H21BrN2O6S/c1-3-32-22(30)18-14-10-11-17(26-24(34)27-21(29)13-8-6-5-7-9-13)16(25)12-15(14)19(20(18)28)23(31)33-4-2/h5-12,28H,3-4H2,1-2H3,(H2,26,27,29,34)
InChIKeyFVEGZFMXWMEEHQ-UHFFFAOYSA-N
XLogP4.74
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.41
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate?
The IUPAC name of diethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate (CID 10940554) is diethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate is CCOC(=O)c1c2ccc(NC(=S)NC(=O)c3ccccc3)c(Br)cc-2c(C(=O)OCC)c1O.
What is the InChIKey of diethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate?
The InChIKey is FVEGZFMXWMEEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O6S/c1-3-32-22(30)18-14-10-11-17(26-24(34)27-21(29)13-8-6-5-7-9-13)16(25)12-15(14)19(20(18)28)23(31)33-4-2/h5-12,28H,3-4H2,1-2H3,(H2,26,27,29,34).
What are the key properties of diethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate?
diethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate has a molecular weight of 545.41 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate is sourced from PubChem (CID 10940554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).