1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride

C18H25Cl2N3O2S — CID 21293947

IUPAC1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
SMILESCC(C)NCC(O)COc1ccccc1-c1nn(C)c2ccsc12.Cl.Cl
InChIInChI=1S/C18H23N3O2S.2ClH/c1-12(2)19-10-13(22)11-23-16-7-5-4-6-14(16)17-18-15(8-9-24-18)21(3)20-17;;/h4-9,12-13,19,22H,10-11H2,1-3H3;2*1H
InChIKeyWITFCKJITKXEMT-UHFFFAOYSA-N
MW418.39 g/mol
LogP3.88
Rot. Bonds7

About 1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride

1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride (PubChem CID 21293947) has the molecular formula C18H25Cl2N3O2S and a molecular weight of 418.39 g/mol. Its IUPAC name is 1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
PubChem CID21293947
Molecular FormulaC18H25Cl2N3O2S
Molecular Weight418.39 g/mol
Exact Mass417.10
IUPAC Name1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
SMILESCC(C)NCC(O)COc1ccccc1-c1nn(C)c2ccsc12.Cl.Cl
InChIInChI=1S/C18H23N3O2S.2ClH/c1-12(2)19-10-13(22)11-23-16-7-5-4-6-14(16)17-18-15(8-9-24-18)21(3)20-17;;/h4-9,12-13,19,22H,10-11H2,1-3H3;2*1H
InChIKeyWITFCKJITKXEMT-UHFFFAOYSA-N
XLogP3.88
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
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1-(4-aminonaphthalen-1-yl)oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 90672310
3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2H-furan-5-one
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1-(2-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride?
The IUPAC name of 1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride (CID 21293947) is 1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride is CC(C)NCC(O)COc1ccccc1-c1nn(C)c2ccsc12.Cl.Cl.
What is the InChIKey of 1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride?
The InChIKey is WITFCKJITKXEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.2ClH/c1-12(2)19-10-13(22)11-23-16-7-5-4-6-14(16)17-18-15(8-9-24-18)21(3)20-17;;/h4-9,12-13,19,22H,10-11H2,1-3H3;2*1H.
What are the key properties of 1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride?
1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride has a molecular weight of 418.39 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride is sourced from PubChem (CID 21293947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).