4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C14H15N3O4S — CID 135653936

IUPAC4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc(C2SCC(=O)Nc3[nH]ncc32)cc(OC)c1O
InChIInChI=1S/C14H15N3O4S/c1-20-9-3-7(4-10(21-2)12(9)19)13-8-5-15-17-14(8)16-11(18)6-22-13/h3-5,13,19H,6H2,1-2H3,(H2,15,16,17,18)
InChIKeyDCNRDAHAJIDJPX-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.91
Rot. Bonds3

About 4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135653936) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135653936
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc(C2SCC(=O)Nc3[nH]ncc32)cc(OC)c1O
InChIInChI=1S/C14H15N3O4S/c1-20-9-3-7(4-10(21-2)12(9)19)13-8-5-15-17-14(8)16-11(18)6-22-13/h3-5,13,19H,6H2,1-2H3,(H2,15,16,17,18)
InChIKeyDCNRDAHAJIDJPX-UHFFFAOYSA-N
XLogP1.91
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135653936) is 4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cc(C2SCC(=O)Nc3[nH]ncc32)cc(OC)c1O.
What is the InChIKey of 4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is DCNRDAHAJIDJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-20-9-3-7(4-10(21-2)12(9)19)13-8-5-15-17-14(8)16-11(18)6-22-13/h3-5,13,19H,6H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 321.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135653936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).