4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

C14H13N3O3S — CID 135658620

IUPAC4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2
InChIInChI=1S/C14H13N3O3S/c1-7-12-13(21-5-11(18)15-14(12)17-16-7)8-2-3-9-10(4-8)20-6-19-9/h2-4,13H,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyJOMYOCJGYBWNOS-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.22
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135658620) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID135658620
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2
InChIInChI=1S/C14H13N3O3S/c1-7-12-13(21-5-11(18)15-14(12)17-16-7)8-2-3-9-10(4-8)20-6-19-9/h2-4,13H,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyJOMYOCJGYBWNOS-UHFFFAOYSA-N
XLogP2.22
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 2941888
4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 662274
4-{4-[(2-Fluorophenyl)methoxy]phenyl}-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135594840
4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 3845023
4-(1,3-Benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one
CID 665135
4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 3734021
(4R,6S)-3,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701701
(4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701705
(4R,6S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701715
(4R,6S)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701719
4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 135656059
4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 135656128

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135658620) is 4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1[nH]nc2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is JOMYOCJGYBWNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-7-12-13(21-5-11(18)15-14(12)17-16-7)8-2-3-9-10(4-8)20-6-19-9/h2-4,13H,5-6H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 303.34 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135658620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).