3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one

C15H20N4O2S — CID 7453906

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one
SMILESCc1sc2nnn(CC(=O)N3CCCCCC3)c(=O)c2c1C
InChIInChI=1S/C15H20N4O2S/c1-10-11(2)22-14-13(10)15(21)19(17-16-14)9-12(20)18-7-5-3-4-6-8-18/h3-9H2,1-2H3
InChIKeyRXIBSMBPCWIXNF-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.87
Rot. Bonds2

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one

3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one (PubChem CID 7453906) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one
PubChem CID7453906
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one
SMILESCc1sc2nnn(CC(=O)N3CCCCCC3)c(=O)c2c1C
InChIInChI=1S/C15H20N4O2S/c1-10-11(2)22-14-13(10)15(21)19(17-16-14)9-12(20)18-7-5-3-4-6-8-18/h3-9H2,1-2H3
InChIKeyRXIBSMBPCWIXNF-UHFFFAOYSA-N
XLogP1.87
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39111408
1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62056116
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939727
1-piperidin-1-yl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 39082060
3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 92598138
2-(4-acetyl-5-methyltriazol-1-yl)-1-piperidin-1-ylethanone
CID 82202534
3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one
CID 1434539
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 126222348
N-(2,4-dichlorophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)acetamide
CID 154805279
3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one
CID 7453909
5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 4613780
ethyl 2-(3-oxo-8-thia-4,5,6-triazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-4-yl)acetate
CID 57341693

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one (CID 7453906) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one is Cc1sc2nnn(CC(=O)N3CCCCCC3)c(=O)c2c1C.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one?
The InChIKey is RXIBSMBPCWIXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-10-11(2)22-14-13(10)15(21)19(17-16-14)9-12(20)18-7-5-3-4-6-8-18/h3-9H2,1-2H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one?
3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one has a molecular weight of 320.42 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one is sourced from PubChem (CID 7453906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).