[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite

C10H8ClN5OS2 — CID 175418089

IUPAC[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite
SMILESOCc1cc(Nc2nc(SCl)nc3sccc23)n[nH]1
InChIInChI=1S/C10H8ClN5OS2/c11-19-10-13-8(6-1-2-18-9(6)14-10)12-7-3-5(4-17)15-16-7/h1-3,17H,4H2,(H2,12,13,14,15,16)
InChIKeyGRUKKLUARXDMOJ-UHFFFAOYSA-N
MW313.80 g/mol
LogP2.90
Rot. Bonds4

About [4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite

[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite (PubChem CID 175418089) has the molecular formula C10H8ClN5OS2 and a molecular weight of 313.80 g/mol. Its IUPAC name is [4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite.

Molecular Properties

Compound Name[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite
PubChem CID175418089
Molecular FormulaC10H8ClN5OS2
Molecular Weight313.80 g/mol
Exact Mass312.99
IUPAC Name[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite
SMILESOCc1cc(Nc2nc(SCl)nc3sccc23)n[nH]1
InChIInChI=1S/C10H8ClN5OS2/c11-19-10-13-8(6-1-2-18-9(6)14-10)12-7-3-5(4-17)15-16-7/h1-3,17H,4H2,(H2,12,13,14,15,16)
InChIKeyGRUKKLUARXDMOJ-UHFFFAOYSA-N
XLogP2.90
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 166774034
2-[(1S,6S,8S)-8-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]acetonitrile
CID 163802067
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 141159470
3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 166770000
tert-butyl 4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylate
CID 150451383
7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
CID 166871332
2-(ethylamino)-1-[(1R,5S)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone
CID 158412144
3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile
CID 146644773
N,N-dimethyl-2-[(1R,5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide
CID 146645011
9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 175895030
2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone
CID 166871277
[3-[[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]methanol
CID 106197100

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite?
The IUPAC name of [4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite (CID 175418089) is [4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite.
What is the SMILES notation for [4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite?
The canonical SMILES for [4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite is OCc1cc(Nc2nc(SCl)nc3sccc23)n[nH]1.
What is the InChIKey of [4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite?
The InChIKey is GRUKKLUARXDMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5OS2/c11-19-10-13-8(6-1-2-18-9(6)14-10)12-7-3-5(4-17)15-16-7/h1-3,17H,4H2,(H2,12,13,14,15,16).
What are the key properties of [4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite?
[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite has a molecular weight of 313.80 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite is sourced from PubChem (CID 175418089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).