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

C20H27N3O3S — CID 665331

IUPAC1-pentan-2-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCCOc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C(C)CCC
InChIInChI=1S/C20H27N3O3S/c1-4-8-13(3)23-19-17(20(25)22-23)18(27-12-16(24)21-19)14-9-6-7-10-15(14)26-11-5-2/h6-7,9-10,13,18H,4-5,8,11-12H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyANRQTMZEWFHDRY-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.10
Rot. Bonds7

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

1-pentan-2-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 665331) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-pentan-2-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-pentan-2-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID665331
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-pentan-2-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCCOc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C(C)CCC
InChIInChI=1S/C20H27N3O3S/c1-4-8-13(3)23-19-17(20(25)22-23)18(27-12-16(24)21-19)14-9-6-7-10-15(14)26-11-5-2/h6-7,9-10,13,18H,4-5,8,11-12H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyANRQTMZEWFHDRY-UHFFFAOYSA-N
XLogP4.10
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-pentan-2-yl-4-(2-propoxyphenyl)-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-pentan-2-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-pentan-2-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 665331) is 1-pentan-2-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 1-pentan-2-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-pentan-2-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CCCOc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C(C)CCC.
What is the InChIKey of 1-pentan-2-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is ANRQTMZEWFHDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-4-8-13(3)23-19-17(20(25)22-23)18(27-12-16(24)21-19)14-9-6-7-10-15(14)26-11-5-2/h6-7,9-10,13,18H,4-5,8,11-12H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of 1-pentan-2-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-pentan-2-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 389.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-2-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 665331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).