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

C21H19N3O3S — CID 665135

IUPAC4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H19N3O3S/c1-12-3-6-15(7-4-12)24-21-19(13(2)23-24)20(28-10-18(25)22-21)14-5-8-16-17(9-14)27-11-26-16/h3-9,20H,10-11H2,1-2H3,(H,22,25)
InChIKeyOOFJLPXTMMWITI-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.99
Rot. Bonds2

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

4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 665135) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID665135
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H19N3O3S/c1-12-3-6-15(7-4-12)24-21-19(13(2)23-24)20(28-10-18(25)22-21)14-5-8-16-17(9-14)27-11-26-16/h3-9,20H,10-11H2,1-2H3,(H,22,25)
InChIKeyOOFJLPXTMMWITI-UHFFFAOYSA-N
XLogP3.99
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 665135) is 4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-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-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is OOFJLPXTMMWITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-12-3-6-15(7-4-12)24-21-19(13(2)23-24)20(28-10-18(25)22-21)14-5-8-16-17(9-14)27-11-26-16/h3-9,20H,10-11H2,1-2H3,(H,22,25).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 393.47 g/mol, XLogP of 3.99, 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-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 665135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).