(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate

C20H14N4O4S — CID 7997507

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H14N4O4S/c25-18(17-9-4-10-29-17)21-14-6-3-5-13(11-14)20(27)28-12-24-19(26)15-7-1-2-8-16(15)22-23-24/h1-11H,12H2,(H,21,25)
InChIKeyTWGOTMNQKWPJKQ-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.92
Rot. Bonds5

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate (PubChem CID 7997507) has the molecular formula C20H14N4O4S and a molecular weight of 406.42 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate
PubChem CID7997507
Molecular FormulaC20H14N4O4S
Molecular Weight406.42 g/mol
Exact Mass406.07
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H14N4O4S/c25-18(17-9-4-10-29-17)21-14-6-3-5-13(11-14)20(27)28-12-24-19(26)15-7-1-2-8-16(15)22-23-24/h1-11H,12H2,(H,21,25)
InChIKeyTWGOTMNQKWPJKQ-UHFFFAOYSA-N
XLogP2.92
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate
CID 4901992
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 2597298
(2-fluorophenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 7888664
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2636758
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506134
imidazo[1,2-a]pyridin-2-ylmethyl 3-(thiophene-2-carbonylamino)benzoate
CID 7492119
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 8597757
N-(3-carbamothioylphenyl)thiophene-2-carboxamide
CID 24696686
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
[2-(2-fluorophenyl)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491975
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888732
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chlorothiophene-2-carboxylate
CID 8024645

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate (CID 7997507) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate is O=C(OCn1nnc2ccccc2c1=O)c1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is TWGOTMNQKWPJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4S/c25-18(17-9-4-10-29-17)21-14-6-3-5-13(11-14)20(27)28-12-24-19(26)15-7-1-2-8-16(15)22-23-24/h1-11H,12H2,(H,21,25).
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 406.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 7997507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).