4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C14H15N3O3S — CID 135653869

IUPAC4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(OC)c(C2SCC(=O)Nc3[nH]ncc32)c1
InChIInChI=1S/C14H15N3O3S/c1-19-8-3-4-11(20-2)9(5-8)13-10-6-15-17-14(10)16-12(18)7-21-13/h3-6,13H,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyGCEXQCMMVVAGCQ-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.20
Rot. Bonds3

About 4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135653869) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135653869
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(OC)c(C2SCC(=O)Nc3[nH]ncc32)c1
InChIInChI=1S/C14H15N3O3S/c1-19-8-3-4-11(20-2)9(5-8)13-10-6-15-17-14(10)16-12(18)7-21-13/h3-6,13H,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyGCEXQCMMVVAGCQ-UHFFFAOYSA-N
XLogP2.20
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135653869) is 4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(OC)c(C2SCC(=O)Nc3[nH]ncc32)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is GCEXQCMMVVAGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-19-8-3-4-11(20-2)9(5-8)13-10-6-15-17-14(10)16-12(18)7-21-13/h3-6,13H,7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 305.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135653869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).