4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol

C20H25NO2S2 — CID 46998131

IUPAC4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCSc1ccc(CN(CCO)Cc2ccc(C#CC(C)(C)O)s2)cc1
InChIInChI=1S/C20H25NO2S2/c1-20(2,23)11-10-18-8-9-19(25-18)15-21(12-13-22)14-16-4-6-17(24-3)7-5-16/h4-9,22-23H,12-15H2,1-3H3
InChIKeySMNYYFKHOHCIOV-UHFFFAOYSA-N
MW375.56 g/mol
LogP3.59
Rot. Bonds7

About 4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol

4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol (PubChem CID 46998131) has the molecular formula C20H25NO2S2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
PubChem CID46998131
Molecular FormulaC20H25NO2S2
Molecular Weight375.56 g/mol
Exact Mass375.13
IUPAC Name4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCSc1ccc(CN(CCO)Cc2ccc(C#CC(C)(C)O)s2)cc1
InChIInChI=1S/C20H25NO2S2/c1-20(2,23)11-10-18-8-9-19(25-18)15-21(12-13-22)14-16-4-6-17(24-3)7-5-16/h4-9,22-23H,12-15H2,1-3H3
InChIKeySMNYYFKHOHCIOV-UHFFFAOYSA-N
XLogP3.59
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol with MolForge

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Related Compounds

3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 46992953
3-[5-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 107484908
2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol
CID 50982749
2-[[(E)-3-(furan-2-yl)prop-2-enyl]-[(4-methylsulfanylphenyl)methyl]amino]ethanol
CID 46996409
2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone
CID 170895612
2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol
CID 46987556
4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol
CID 112663907
2-[(4-fluorophenyl)methyl-propylamino]ethanol
CID 783658
2-[(5-chlorothiophen-2-yl)methyl-propylamino]ethanol
CID 60692382
3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196
2-[ethyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]ethanol
CID 110027526
N-(2-hydroxyethyl)-N-[(4-methylsulfanylphenyl)methyl]furan-2-carboxamide
CID 46992810

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol (CID 46998131) is 4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is CSc1ccc(CN(CCO)Cc2ccc(C#CC(C)(C)O)s2)cc1.
What is the InChIKey of 4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is SMNYYFKHOHCIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S2/c1-20(2,23)11-10-18-8-9-19(25-18)15-21(12-13-22)14-16-4-6-17(24-3)7-5-16/h4-9,22-23H,12-15H2,1-3H3.
What are the key properties of 4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 375.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 46998131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).