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

C18H23N3O3S — CID 3712204

IUPAC1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC(C)Oc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C(C)C)cc1
InChIInChI=1S/C18H23N3O3S/c1-10(2)21-17-15(18(23)20-21)16(25-9-14(22)19-17)12-5-7-13(8-6-12)24-11(3)4/h5-8,10-11,16H,9H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyLUNMYWFQMGHIDJ-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.32
Rot. Bonds4

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

1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 3712204) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID3712204
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC(C)Oc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C(C)C)cc1
InChIInChI=1S/C18H23N3O3S/c1-10(2)21-17-15(18(23)20-21)16(25-9-14(22)19-17)12-5-7-13(8-6-12)24-11(3)4/h5-8,10-11,16H,9H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyLUNMYWFQMGHIDJ-UHFFFAOYSA-N
XLogP3.32
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 3712204) is 1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CC(C)Oc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C(C)C)cc1.
What is the InChIKey of 1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is LUNMYWFQMGHIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-10(2)21-17-15(18(23)20-21)16(25-9-14(22)19-17)12-5-7-13(8-6-12)24-11(3)4/h5-8,10-11,16H,9H2,1-4H3,(H,19,22)(H,20,23).
What are the key properties of 1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 361.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 3712204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).