4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C20H17N3O3S — CID 2941888

IUPAC4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2
InChIInChI=1S/C20H17N3O3S/c1-12-18-19(13-7-8-15-16(9-13)26-11-25-15)27-10-17(24)21-20(18)23(22-12)14-5-3-2-4-6-14/h2-9,19H,10-11H2,1H3,(H,21,24)
InChIKeyDKCLEHZJYQYLJP-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.68
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 2941888) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID2941888
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2
InChIInChI=1S/C20H17N3O3S/c1-12-18-19(13-7-8-15-16(9-13)26-11-25-15)27-10-17(24)21-20(18)23(22-12)14-5-3-2-4-6-14/h2-9,19H,10-11H2,1H3,(H,21,24)
InChIKeyDKCLEHZJYQYLJP-UHFFFAOYSA-N
XLogP3.68
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one 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-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 2941888) is 4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ccccc2)c2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is DKCLEHZJYQYLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-12-18-19(13-7-8-15-16(9-13)26-11-25-15)27-10-17(24)21-20(18)23(22-12)14-5-3-2-4-6-14/h2-9,19H,10-11H2,1H3,(H,21,24).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 379.44 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 2941888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).