4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C13H13N3O2S — CID 135654360

IUPAC4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccccc1C1SCC(=O)Nc2[nH]ncc21
InChIInChI=1S/C13H13N3O2S/c1-18-10-5-3-2-4-8(10)12-9-6-14-16-13(9)15-11(17)7-19-12/h2-6,12H,7H2,1H3,(H2,14,15,16,17)
InChIKeyCNFHUQNQYHCUQG-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.19
Rot. Bonds2

About 4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135654360) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135654360
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccccc1C1SCC(=O)Nc2[nH]ncc21
InChIInChI=1S/C13H13N3O2S/c1-18-10-5-3-2-4-8(10)12-9-6-14-16-13(9)15-11(17)7-19-12/h2-6,12H,7H2,1H3,(H2,14,15,16,17)
InChIKeyCNFHUQNQYHCUQG-UHFFFAOYSA-N
XLogP2.19
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135654360) is 4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccccc1C1SCC(=O)Nc2[nH]ncc21.
What is the InChIKey of 4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is CNFHUQNQYHCUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-18-10-5-3-2-4-8(10)12-9-6-14-16-13(9)15-11(17)7-19-12/h2-6,12H,7H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 275.33 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135654360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).