(E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one

C17H27NO2S — CID 101218305

IUPAC(E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one
SMILESCN(CCO)CC/C(=C\CC(C)(C)C)C(=O)c1cccs1
InChIInChI=1S/C17H27NO2S/c1-17(2,3)9-7-14(8-10-18(4)11-12-19)16(20)15-6-5-13-21-15/h5-7,13,19H,8-12H2,1-4H3/b14-7+
InChIKeyYZICYPQZCVRHHM-VGOFMYFVSA-N
MW309.48 g/mol
LogP3.61
Rot. Bonds8

About (E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one

(E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one (PubChem CID 101218305) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is (E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one.

Molecular Properties

Compound Name(E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one
PubChem CID101218305
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name(E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one
SMILESCN(CCO)CC/C(=C\CC(C)(C)C)C(=O)c1cccs1
InChIInChI=1S/C17H27NO2S/c1-17(2,3)9-7-14(8-10-18(4)11-12-19)16(20)15-6-5-13-21-15/h5-7,13,19H,8-12H2,1-4H3/b14-7+
InChIKeyYZICYPQZCVRHHM-VGOFMYFVSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one with MolForge

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Related Compounds

4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one
CID 60686397
N-(5-hydroxypentyl)-N-methylthiophene-2-carboxamide
CID 107202244
3-[2-hydroxyethyl(thiophene-2-carbonyl)amino]propanoic acid
CID 82324429
CID 10926354
CID 10926354
6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
CID 15128597
N-[3-[2-hydroxyethyl(2-methoxyethyl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 115902337
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
CID 6328820
CID 6328820
N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride
CID 70141681
N-propyl-N-(thiophene-2-carbonyl)thiophene-2-carboxamide
CID 91704675
benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone
CID 14751228
N-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 78793932

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one?
The IUPAC name of (E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one (CID 101218305) is (E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one.
What is the SMILES notation for (E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one?
The canonical SMILES for (E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one is CN(CCO)CC/C(=C\CC(C)(C)C)C(=O)c1cccs1.
What is the InChIKey of (E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one?
The InChIKey is YZICYPQZCVRHHM-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-17(2,3)9-7-14(8-10-18(4)11-12-19)16(20)15-6-5-13-21-15/h5-7,13,19H,8-12H2,1-4H3/b14-7+.
What are the key properties of (E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one?
(E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one has a molecular weight of 309.48 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one is sourced from PubChem (CID 101218305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).