4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C23H25N3O2S — CID 135635452

IUPAC4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)n1ncc2c1NC(=O)CSC2c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C23H25N3O2S/c1-16(2)26-23-20(14-24-26)22(29-15-21(27)25-23)18-8-10-19(11-9-18)28-13-12-17-6-4-3-5-7-17/h3-11,14,16,22H,12-13,15H2,1-2H3,(H,25,27)
InChIKeyXDRJUEHQTKOAOQ-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.86
Rot. Bonds6

About 4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135635452) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135635452
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)n1ncc2c1NC(=O)CSC2c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C23H25N3O2S/c1-16(2)26-23-20(14-24-26)22(29-15-21(27)25-23)18-8-10-19(11-9-18)28-13-12-17-6-4-3-5-7-17/h3-11,14,16,22H,12-13,15H2,1-2H3,(H,25,27)
InChIKeyXDRJUEHQTKOAOQ-UHFFFAOYSA-N
XLogP4.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135635452) is 4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)n1ncc2c1NC(=O)CSC2c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of 4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is XDRJUEHQTKOAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16(2)26-23-20(14-24-26)22(29-15-21(27)25-23)18-8-10-19(11-9-18)28-13-12-17-6-4-3-5-7-17/h3-11,14,16,22H,12-13,15H2,1-2H3,(H,25,27).
What are the key properties of 4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 407.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135635452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).