methyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate

C10H9N3O3S — CID 10377464

IUPACmethyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate
SMILESCOC(=O)N1NC(=O)c2ccccc2NC1=S
InChIInChI=1S/C10H9N3O3S/c1-16-10(15)13-9(17)11-7-5-3-2-4-6(7)8(14)12-13/h2-5H,1H3,(H,11,17)(H,12,14)
InChIKeyXZAQFTZTGUAECA-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.11
Rot. Bonds

About methyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate

methyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate (PubChem CID 10377464) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is methyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate
PubChem CID10377464
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Namemethyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate
SMILESCOC(=O)N1NC(=O)c2ccccc2NC1=S
InChIInChI=1S/C10H9N3O3S/c1-16-10(15)13-9(17)11-7-5-3-2-4-6(7)8(14)12-13/h2-5H,1H3,(H,11,17)(H,12,14)
InChIKeyXZAQFTZTGUAECA-UHFFFAOYSA-N
XLogP1.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate?
The IUPAC name of methyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate (CID 10377464) is methyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate is COC(=O)N1NC(=O)c2ccccc2NC1=S.
What is the InChIKey of methyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate?
The InChIKey is XZAQFTZTGUAECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c1-16-10(15)13-9(17)11-7-5-3-2-4-6(7)8(14)12-13/h2-5H,1H3,(H,11,17)(H,12,14).
What are the key properties of methyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate?
methyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate has a molecular weight of 251.27 g/mol, XLogP of 1.11, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate is sourced from PubChem (CID 10377464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).