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

C14H13N3O4S — CID 135656128

IUPAC4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc(C2SCC(=O)Nc3[nH]ncc32)cc2c1OCO2
InChIInChI=1S/C14H13N3O4S/c1-19-9-2-7(3-10-12(9)21-6-20-10)13-8-4-15-17-14(8)16-11(18)5-22-13/h2-4,13H,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyYOOIVTTXWMOVQH-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.92
Rot. Bonds2

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

4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135656128) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135656128
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc(C2SCC(=O)Nc3[nH]ncc32)cc2c1OCO2
InChIInChI=1S/C14H13N3O4S/c1-19-9-2-7(3-10-12(9)21-6-20-10)13-8-4-15-17-14(8)16-11(18)5-22-13/h2-4,13H,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyYOOIVTTXWMOVQH-UHFFFAOYSA-N
XLogP1.92
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135656128) is 4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cc(C2SCC(=O)Nc3[nH]ncc32)cc2c1OCO2.
What is the InChIKey of 4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is YOOIVTTXWMOVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-19-9-2-7(3-10-12(9)21-6-20-10)13-8-4-15-17-14(8)16-11(18)5-22-13/h2-4,13H,5-6H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 319.34 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135656128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).