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

C18H21N3O5S — CID 71828692

IUPAC4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCOCC2)cc1O
InChIInChI=1S/C18H21N3O5S/c1-25-13-3-2-10(8-12(13)22)16-15-17(19-14(23)9-27-16)21(20-18(15)24)11-4-6-26-7-5-11/h2-3,8,11,16,22H,4-7,9H2,1H3,(H,19,23)(H,20,24)
InChIKeyWQIPISQUEROTNN-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.02
Rot. Bonds3

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

4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 71828692) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID71828692
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCOCC2)cc1O
InChIInChI=1S/C18H21N3O5S/c1-25-13-3-2-10(8-12(13)22)16-15-17(19-14(23)9-27-16)21(20-18(15)24)11-4-6-26-7-5-11/h2-3,8,11,16,22H,4-7,9H2,1H3,(H,19,23)(H,20,24)
InChIKeyWQIPISQUEROTNN-UHFFFAOYSA-N
XLogP2.02
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 71828692) is 4-(3-hydroxy-4-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-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is COc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCOCC2)cc1O.
What is the InChIKey of 4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is WQIPISQUEROTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-25-13-3-2-10(8-12(13)22)16-15-17(19-14(23)9-27-16)21(20-18(15)24)11-4-6-26-7-5-11/h2-3,8,11,16,22H,4-7,9H2,1H3,(H,19,23)(H,20,24).
What are the key properties of 4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 391.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 71828692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).