2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol

C18H21N3OS2 — CID 46994934

IUPAC2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol
SMILESCSc1ccc(CN(CCO)Cc2ccc(-c3ccn[nH]3)s2)cc1
InChIInChI=1S/C18H21N3OS2/c1-23-15-4-2-14(3-5-15)12-21(10-11-22)13-16-6-7-18(24-16)17-8-9-19-20-17/h2-9,22H,10-13H2,1H3,(H,19,20)
InChIKeyMXXZJGRVPWNHNG-UHFFFAOYSA-N
MW359.52 g/mol
LogP3.85
Rot. Bonds8

About 2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol

2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol (PubChem CID 46994934) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol
PubChem CID46994934
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol
SMILESCSc1ccc(CN(CCO)Cc2ccc(-c3ccn[nH]3)s2)cc1
InChIInChI=1S/C18H21N3OS2/c1-23-15-4-2-14(3-5-15)12-21(10-11-22)13-16-6-7-18(24-16)17-8-9-19-20-17/h2-9,22H,10-13H2,1H3,(H,19,20)
InChIKeyMXXZJGRVPWNHNG-UHFFFAOYSA-N
XLogP3.85
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol with MolForge

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Related Compounds

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine
CID 46996306
2-[{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}(3-thienylmethyl)amino]butan-1-ol
CID 46993181
2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol
CID 46996775
(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
CID 50953514
4-(hydroxymethyl)-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidin-4-ol
CID 56755407
2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 6625276
1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 46994238
(3S*,4S*)-4-(4-fluorophenyl)-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidin-3-ol
CID 50949253
1-(3-fluorobenzyl)-4-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperazine
CID 56899892
N-methyl-1-[5-(1H-pyrazol-3-yl)-2-thienyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine
CID 77094196
4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(3-methyl-2-thienyl)methyl]piperidine
CID 26341259
(3R)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
CID 26360981

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol (CID 46994934) is 2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol is CSc1ccc(CN(CCO)Cc2ccc(-c3ccn[nH]3)s2)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol?
The InChIKey is MXXZJGRVPWNHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-23-15-4-2-14(3-5-15)12-21(10-11-22)13-16-6-7-18(24-16)17-8-9-19-20-17/h2-9,22H,10-13H2,1H3,(H,19,20).
What are the key properties of 2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol?
2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol has a molecular weight of 359.52 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol is sourced from PubChem (CID 46994934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).