2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

C16H16N4OS — CID 51317567

IUPAC2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCC1c2ccsc2CCN1C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C16H16N4OS/c1-11-12-7-9-22-15(12)6-8-19(11)16(21)10-20-14-5-3-2-4-13(14)17-18-20/h2-5,7,9,11H,6,8,10H2,1H3
InChIKeyIIZZXFYIZNJNIS-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.64
Rot. Bonds2

About 2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 51317567) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID51317567
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCC1c2ccsc2CCN1C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C16H16N4OS/c1-11-12-7-9-22-15(12)6-8-19(11)16(21)10-20-14-5-3-2-4-13(14)17-18-20/h2-5,7,9,11H,6,8,10H2,1H3
InChIKeyIIZZXFYIZNJNIS-UHFFFAOYSA-N
XLogP2.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 51317567) is 2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is CC1c2ccsc2CCN1C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is IIZZXFYIZNJNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-11-12-7-9-22-15(12)6-8-19(11)16(21)10-20-14-5-3-2-4-13(14)17-18-20/h2-5,7,9,11H,6,8,10H2,1H3.
What are the key properties of 2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 312.40 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 51317567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).