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

C19H17N3O2S — CID 135654248

IUPAC4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(c2ccc(OCc3ccccc3)cc2)c2cn[nH]c2N1
InChIInChI=1S/C19H17N3O2S/c23-17-12-25-18(16-10-20-22-19(16)21-17)14-6-8-15(9-7-14)24-11-13-4-2-1-3-5-13/h1-10,18H,11-12H2,(H2,20,21,22,23)
InChIKeyXZUGDFNNNGPPGE-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.76
Rot. Bonds4

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

4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135654248) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135654248
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(c2ccc(OCc3ccccc3)cc2)c2cn[nH]c2N1
InChIInChI=1S/C19H17N3O2S/c23-17-12-25-18(16-10-20-22-19(16)21-17)14-6-8-15(9-7-14)24-11-13-4-2-1-3-5-13/h1-10,18H,11-12H2,(H2,20,21,22,23)
InChIKeyXZUGDFNNNGPPGE-UHFFFAOYSA-N
XLogP3.76
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654175
(4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135901696
(4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136807722
4-(4-chlorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654043
4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654397
(4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950582
(4R)-3-methyl-1-phenyl-4-(4-phenylmethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1314984
(4S)-4-(3-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902367
4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135635452
(4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669688
(4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902577
4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135635393

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135654248) is 4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is O=C1CSC(c2ccc(OCc3ccccc3)cc2)c2cn[nH]c2N1.
What is the InChIKey of 4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is XZUGDFNNNGPPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c23-17-12-25-18(16-10-20-22-19(16)21-17)14-6-8-15(9-7-14)24-11-13-4-2-1-3-5-13/h1-10,18H,11-12H2,(H2,20,21,22,23).
What are the key properties of 4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 351.43 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135654248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).