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

C16H19N3O2S — CID 135901696

IUPAC(4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)COc1ccc([C@@H]2SCC(=O)Nc3[nH]ncc32)cc1
InChIInChI=1S/C16H19N3O2S/c1-10(2)8-21-12-5-3-11(4-6-12)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)/t15-/m0/s1
InChIKeyJJBXUCJESBTSEW-HNNXBMFYSA-N
MW317.41 g/mol
LogP3.22
Rot. Bonds4

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

(4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135901696) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is (4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135901696
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)COc1ccc([C@@H]2SCC(=O)Nc3[nH]ncc32)cc1
InChIInChI=1S/C16H19N3O2S/c1-10(2)8-21-12-5-3-11(4-6-12)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)/t15-/m0/s1
InChIKeyJJBXUCJESBTSEW-HNNXBMFYSA-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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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135901696) is (4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)COc1ccc([C@@H]2SCC(=O)Nc3[nH]ncc32)cc1.
What is the InChIKey of (4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is JJBXUCJESBTSEW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-10(2)8-21-12-5-3-11(4-6-12)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)/t15-/m0/s1.
What are the key properties of (4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-4-[4-(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 (4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135901696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).