(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

C16H13N5O3S — CID 17456492

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(C)c2sc(C(=O)OCn3nnc4ccccc4c3=O)cc12
InChIInChI=1S/C16H13N5O3S/c1-9-11-7-13(25-15(11)20(2)18-9)16(23)24-8-21-14(22)10-5-3-4-6-12(10)17-19-21/h3-7H,8H2,1-2H3
InChIKeyIWNSUPYXVJAUKX-UHFFFAOYSA-N
MW355.38 g/mol
LogP1.86
Rot. Bonds3

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 17456492) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID17456492
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(C)c2sc(C(=O)OCn3nnc4ccccc4c3=O)cc12
InChIInChI=1S/C16H13N5O3S/c1-9-11-7-13(25-15(11)20(2)18-9)16(23)24-8-21-14(22)10-5-3-4-6-12(10)17-19-21/h3-7H,8H2,1-2H3
InChIKeyIWNSUPYXVJAUKX-UHFFFAOYSA-N
XLogP1.86
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chlorothiophene-2-carboxylate
CID 8024645
(1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 18145271
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824778
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940
(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 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507265
(2-phenyl-1,3-oxazol-4-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604239
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
CID 2636773
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (CID 17456492) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(C)c2sc(C(=O)OCn3nnc4ccccc4c3=O)cc12.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is IWNSUPYXVJAUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c1-9-11-7-13(25-15(11)20(2)18-9)16(23)24-8-21-14(22)10-5-3-4-6-12(10)17-19-21/h3-7H,8H2,1-2H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 355.38 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 17456492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).