(2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide

C13H21BrN2O2S — CID 125419034

IUPAC(2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)[C@@H](c1cc(Br)cs1)N(C)C
InChIInChI=1S/C13H21BrN2O2S/c1-4-18-7-5-6-15-13(17)12(16(2)3)11-8-10(14)9-19-11/h8-9,12H,4-7H2,1-3H3,(H,15,17)/t12-/m1/s1
InChIKeyUFNDSSPVGOLHNQ-GFCCVEGCSA-N
MW349.29 g/mol
LogP2.66
Rot. Bonds8

About (2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide

(2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide (PubChem CID 125419034) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is (2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide.

Molecular Properties

Compound Name(2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide
PubChem CID125419034
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Name(2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)[C@@H](c1cc(Br)cs1)N(C)C
InChIInChI=1S/C13H21BrN2O2S/c1-4-18-7-5-6-15-13(17)12(16(2)3)11-8-10(14)9-19-11/h8-9,12H,4-7H2,1-3H3,(H,15,17)/t12-/m1/s1
InChIKeyUFNDSSPVGOLHNQ-GFCCVEGCSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetate
CID 116914263
2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid
CID 54595909
1-[(4-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223556
N-(3-ethoxypropyl)-2-methylbutanamide
CID 88934597
3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide
CID 104851824
2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223558
2,4-dibromo-N-(3-ethoxypropyl)benzamide
CID 103882188
4-bromo-N-(3-ethoxypropyl)-1H-pyrrole-2-carboxamide
CID 18108948
N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111222961
4-bromo-N-(3-ethoxypropyl)-1-methylpyrrole-2-carboxamide
CID 43411143
N-(3-ethoxypropyl)-2-methoxypropanamide
CID 115588519
2,2,2-tribromo-N-(3-ethoxypropyl)acetamide
CID 20741094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide?
The IUPAC name of (2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide (CID 125419034) is (2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide.
What is the SMILES notation for (2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide?
The canonical SMILES for (2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide is CCOCCCNC(=O)[C@@H](c1cc(Br)cs1)N(C)C.
What is the InChIKey of (2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide?
The InChIKey is UFNDSSPVGOLHNQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-4-18-7-5-6-15-13(17)12(16(2)3)11-8-10(14)9-19-11/h8-9,12H,4-7H2,1-3H3,(H,15,17)/t12-/m1/s1.
What are the key properties of (2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide?
(2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide has a molecular weight of 349.29 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide is sourced from PubChem (CID 125419034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).