[(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium

C17H30N3O2S+ — CID 7396572

IUPAC[(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium
SMILESCCO/C(=N\[C@@H](C)CCC[NH+](CC)CC)NC(=O)c1cccs1
InChIInChI=1S/C17H29N3O2S/c1-5-20(6-2)12-8-10-14(4)18-17(22-7-3)19-16(21)15-11-9-13-23-15/h9,11,13-14H,5-8,10,12H2,1-4H3,(H,18,19,21)/p+1/t14-/m0/s1
InChIKeyOAJWCWZYEUXCNZ-AWEZNQCLSA-O
MW340.51 g/mol
LogP1.96
Rot. Bonds9

About [(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium

[(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium (PubChem CID 7396572) has the molecular formula C17H30N3O2S+ and a molecular weight of 340.51 g/mol. Its IUPAC name is [(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium.

Molecular Properties

Compound Name[(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium
PubChem CID7396572
Molecular FormulaC17H30N3O2S+
Molecular Weight340.51 g/mol
Exact Mass340.21
IUPAC Name[(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium
SMILESCCO/C(=N\[C@@H](C)CCC[NH+](CC)CC)NC(=O)c1cccs1
InChIInChI=1S/C17H29N3O2S/c1-5-20(6-2)12-8-10-14(4)18-17(22-7-3)19-16(21)15-11-9-13-23-15/h9,11,13-14H,5-8,10,12H2,1-4H3,(H,18,19,21)/p+1/t14-/m0/s1
InChIKeyOAJWCWZYEUXCNZ-AWEZNQCLSA-O
XLogP1.96
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium
CID 7397613
ethyl N'-[2-(dimethylamino)ethyl]-N-(thiophene-2-carbonyl)carbamimidate
CID 7328271
2-methoxyethyl N'-propyl-N-(thiophene-2-carbonyl)carbamimidate
CID 7361978
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
CID 3467381
ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
CID 125041848
propan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate
CID 7288444
N-(4-hydroxybutan-2-yl)thiophene-2-carboxamide
CID 81041290
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387
N-[(2S)-1-methoxypropan-2-yl]thiophene-2-carboxamide
CID 670280
N-(1-aminooxypropan-2-yl)thiophene-2-carboxamide
CID 82040114

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium?
The IUPAC name of [(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium (CID 7396572) is [(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium.
What is the SMILES notation for [(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium?
The canonical SMILES for [(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium is CCO/C(=N\[C@@H](C)CCC[NH+](CC)CC)NC(=O)c1cccs1.
What is the InChIKey of [(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium?
The InChIKey is OAJWCWZYEUXCNZ-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H29N3O2S/c1-5-20(6-2)12-8-10-14(4)18-17(22-7-3)19-16(21)15-11-9-13-23-15/h9,11,13-14H,5-8,10,12H2,1-4H3,(H,18,19,21)/p+1/t14-/m0/s1.
What are the key properties of [(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium?
[(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium has a molecular weight of 340.51 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium is sourced from PubChem (CID 7396572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).