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

C19H25N3O4S — CID 71701575

IUPAC4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1cc(C2SCC(=O)Nc3c2c(=O)[nH]n3C(C)C)ccc1OC(C)C
InChIInChI=1S/C19H25N3O4S/c1-10(2)22-18-16(19(24)21-22)17(27-9-15(23)20-18)12-6-7-13(26-11(3)4)14(8-12)25-5/h6-8,10-11,17H,9H2,1-5H3,(H,20,23)(H,21,24)
InChIKeyMIGBLYYEESSBMA-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.33
Rot. Bonds5

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

4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 71701575) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID71701575
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1cc(C2SCC(=O)Nc3c2c(=O)[nH]n3C(C)C)ccc1OC(C)C
InChIInChI=1S/C19H25N3O4S/c1-10(2)22-18-16(19(24)21-22)17(27-9-15(23)20-18)12-6-7-13(26-11(3)4)14(8-12)25-5/h6-8,10-11,17H,9H2,1-5H3,(H,20,23)(H,21,24)
InChIKeyMIGBLYYEESSBMA-UHFFFAOYSA-N
XLogP3.33
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-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 4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 71701575) is 4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is COc1cc(C2SCC(=O)Nc3c2c(=O)[nH]n3C(C)C)ccc1OC(C)C.
What is the InChIKey of 4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is MIGBLYYEESSBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-10(2)22-18-16(19(24)21-22)17(27-9-15(23)20-18)12-6-7-13(26-11(3)4)14(8-12)25-5/h6-8,10-11,17H,9H2,1-5H3,(H,20,23)(H,21,24).
What are the key properties of 4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 391.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 71701575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).