(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate

C22H14N4O3S — CID 2378060

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C22H14N4O3S/c23-13-15-7-1-5-11-19(15)30-20-12-6-3-9-17(20)22(28)29-14-26-21(27)16-8-2-4-10-18(16)24-25-26/h1-12H,14H2
InChIKeySRHRSRWQIYSLNJ-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.63
Rot. Bonds5

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 2378060) has the molecular formula C22H14N4O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID2378060
Molecular FormulaC22H14N4O3S
Molecular Weight414.45 g/mol
Exact Mass414.08
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C22H14N4O3S/c23-13-15-7-1-5-11-19(15)30-20-12-6-3-9-17(20)22(28)29-14-26-21(27)16-8-2-4-10-18(16)24-25-26/h1-12H,14H2
InChIKeySRHRSRWQIYSLNJ-UHFFFAOYSA-N
XLogP3.63
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 2559101
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 4821422
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate
CID 2344436
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
CID 2636773
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204399
(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 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate (CID 2378060) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate is N#Cc1ccccc1Sc1ccccc1C(=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is SRHRSRWQIYSLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O3S/c23-13-15-7-1-5-11-19(15)30-20-12-6-3-9-17(20)22(28)29-14-26-21(27)16-8-2-4-10-18(16)24-25-26/h1-12H,14H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 414.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 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 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 2378060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).