4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C16H19N3O2S — CID 135654397

IUPAC4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)COc1cccc(C2SCC(=O)Nc3[nH]ncc32)c1
InChIInChI=1S/C16H19N3O2S/c1-10(2)8-21-12-5-3-4-11(6-12)15-13-7-17-19-16(13)18-14(20)9-22-15/h3-7,10,15H,8-9H2,1-2H3,(H2,17,18,19,20)
InChIKeyLMQRIIVYQFIIOD-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.22
Rot. Bonds4

About 4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135654397) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135654397
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)COc1cccc(C2SCC(=O)Nc3[nH]ncc32)c1
InChIInChI=1S/C16H19N3O2S/c1-10(2)8-21-12-5-3-4-11(6-12)15-13-7-17-19-16(13)18-14(20)9-22-15/h3-7,10,15H,8-9H2,1-2H3,(H2,17,18,19,20)
InChIKeyLMQRIIVYQFIIOD-UHFFFAOYSA-N
XLogP3.22
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135901696
(4S)-4-(3-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902367
(4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902016
(4R)-4-[3-(2-methylpropoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135902215
4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654175
4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654248
4-(4-chlorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654043
4-(3-propan-2-yloxyphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135633978
(4R)-4-(3-prop-2-ynoxyphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135950651
2-[3-(6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-4-yl)phenoxy]acetamide
CID 135637602
(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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135654397) is 4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)COc1cccc(C2SCC(=O)Nc3[nH]ncc32)c1.
What is the InChIKey of 4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is LMQRIIVYQFIIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-10(2)8-21-12-5-3-4-11(6-12)15-13-7-17-19-16(13)18-14(20)9-22-15/h3-7,10,15H,8-9H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 317.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135654397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).