4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C18H21N3O4S — CID 71702472

IUPAC4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C1CCOCC1
InChIInChI=1S/C18H21N3O4S/c1-24-13-5-3-2-4-12(13)16-15-17(19-14(22)10-26-16)21(20-18(15)23)11-6-8-25-9-7-11/h2-5,11,16H,6-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyODISVBOCKUWWLA-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.31
Rot. Bonds3

About 4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 71702472) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID71702472
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C1CCOCC1
InChIInChI=1S/C18H21N3O4S/c1-24-13-5-3-2-4-12(13)16-15-17(19-14(22)10-26-16)21(20-18(15)23)11-6-8-25-9-7-11/h2-5,11,16H,6-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyODISVBOCKUWWLA-UHFFFAOYSA-N
XLogP2.31
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 71702472) is 4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is COc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C1CCOCC1.
What is the InChIKey of 4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is ODISVBOCKUWWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-24-13-5-3-2-4-12(13)16-15-17(19-14(22)10-26-16)21(20-18(15)23)11-6-8-25-9-7-11/h2-5,11,16H,6-10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 375.45 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 71702472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).