3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol

C18H17N3O3S — CID 67880824

IUPAC3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol
SMILESCN1c2ccccc2C(O)c2cnn(Cc3ccccc3)c2S1(=O)=O
InChIInChI=1S/C18H17N3O3S/c1-20-16-10-6-5-9-14(16)17(22)15-11-19-21(18(15)25(20,23)24)12-13-7-3-2-4-8-13/h2-11,17,22H,12H2,1H3
InChIKeyMZIFKWKEQOMIEW-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.15
Rot. Bonds2

About 3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol

3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol (PubChem CID 67880824) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol.

Molecular Properties

Compound Name3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol
PubChem CID67880824
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol
SMILESCN1c2ccccc2C(O)c2cnn(Cc3ccccc3)c2S1(=O)=O
InChIInChI=1S/C18H17N3O3S/c1-20-16-10-6-5-9-14(16)17(22)15-11-19-21(18(15)25(20,23)24)12-13-7-3-2-4-8-13/h2-11,17,22H,12H2,1H3
InChIKeyMZIFKWKEQOMIEW-UHFFFAOYSA-N
XLogP2.15
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol?
The IUPAC name of 3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol (CID 67880824) is 3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol.
What is the SMILES notation for 3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol?
The canonical SMILES for 3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol is CN1c2ccccc2C(O)c2cnn(Cc3ccccc3)c2S1(=O)=O.
What is the InChIKey of 3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol?
The InChIKey is MZIFKWKEQOMIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-20-16-10-6-5-9-14(16)17(22)15-11-19-21(18(15)25(20,23)24)12-13-7-3-2-4-8-13/h2-11,17,22H,12H2,1H3.
What are the key properties of 3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol?
3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol has a molecular weight of 355.42 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol is sourced from PubChem (CID 67880824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).