[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone

C19H25NO3S — CID 3079270

IUPAC[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone
SMILESCN(CCO)Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H25NO3S/c1-19(2,3)15-11-13(18(23)16-6-5-9-24-16)10-14(17(15)22)12-20(4)7-8-21/h5-6,9-11,21-22H,7-8,12H2,1-4H3
InChIKeyOOOSYHOYONXZQQ-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.41
Rot. Bonds6

About [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone

[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone (PubChem CID 3079270) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone
PubChem CID3079270
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone
SMILESCN(CCO)Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H25NO3S/c1-19(2,3)15-11-13(18(23)16-6-5-9-24-16)10-14(17(15)22)12-20(4)7-8-21/h5-6,9-11,21-22H,7-8,12H2,1-4H3
InChIKeyOOOSYHOYONXZQQ-UHFFFAOYSA-N
XLogP3.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone?
The IUPAC name of [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone (CID 3079270) is [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone is CN(CCO)Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O.
What is the InChIKey of [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone?
The InChIKey is OOOSYHOYONXZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-19(2,3)15-11-13(18(23)16-6-5-9-24-16)10-14(17(15)22)12-20(4)7-8-21/h5-6,9-11,21-22H,7-8,12H2,1-4H3.
What are the key properties of [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone?
[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone has a molecular weight of 347.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 3079270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).