sodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate

C26H30ClN2NaO4S2 — CID 161496596

IUPACsodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate
SMILESNCCc1cccs1.O.O=C(Cl)c1ccccc1.O=C(NCCc1cccs1)c1ccccc1.[Na+].[OH-]
InChIInChI=1S/C13H13NOS.C7H5ClO.C6H9NS.Na.2H2O/c15-13(11-5-2-1-3-6-11)14-9-8-12-7-4-10-16-12;8-7(9)6-4-2-1-3-5-6;7-4-3-6-2-1-5-8-6;;;/h1-7,10H,8-9H2,(H,14,15);1-5H;1-2,5H,3-4,7H2;;2*1H2/q;;;+1;;/p-1
InChIKeyWIVCZKJUOHMETA-UHFFFAOYSA-M
MW557.11 g/mol
LogP2.04
Rot. Bonds7

About sodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate

sodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate (PubChem CID 161496596) has the molecular formula C26H30ClN2NaO4S2 and a molecular weight of 557.11 g/mol. Its IUPAC name is sodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate.

Molecular Properties

Compound Namesodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate
PubChem CID161496596
Molecular FormulaC26H30ClN2NaO4S2
Molecular Weight557.11 g/mol
Exact Mass556.12
IUPAC Namesodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate
SMILESNCCc1cccs1.O.O=C(Cl)c1ccccc1.O=C(NCCc1cccs1)c1ccccc1.[Na+].[OH-]
InChIInChI=1S/C13H13NOS.C7H5ClO.C6H9NS.Na.2H2O/c15-13(11-5-2-1-3-6-11)14-9-8-12-7-4-10-16-12;8-7(9)6-4-2-1-3-5-6;7-4-3-6-2-1-5-8-6;;;/h1-7,10H,8-9H2,(H,14,15);1-5H;1-2,5H,3-4,7H2;;2*1H2/q;;;+1;;/p-1
InChIKeyWIVCZKJUOHMETA-UHFFFAOYSA-M
XLogP2.04
TPSA133.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.11
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]benzamide
CID 27770371
4-sulfanyl-N-(2-thiophen-2-ylethyl)benzamide
CID 107021162
3-chloro-N-(2-thiophen-2-ylethyl)benzamide
CID 18111212
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 28571186
4-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 27770345
2,3-difluoro-N-(2-thiophen-2-ylethyl)benzamide
CID 62649314
N-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]benzamide
CID 39769052
4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide
CID 138996591
4-(methoxymethyl)-N-(2-thiophen-2-ylethyl)benzamide
CID 27770290
4-(propylamino)-N-(2-thiophen-2-ylethyl)benzamide
CID 62165167
N'-(3-thiophen-2-ylpropanoyl)benzohydrazide
CID 30859496
3-amino-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 61090030

Frequently Asked Questions

What is the IUPAC name of sodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate?
The IUPAC name of sodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate (CID 161496596) is sodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate.
What is the SMILES notation for sodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate?
The canonical SMILES for sodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate is NCCc1cccs1.O.O=C(Cl)c1ccccc1.O=C(NCCc1cccs1)c1ccccc1.[Na+].[OH-].
What is the InChIKey of sodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate?
The InChIKey is WIVCZKJUOHMETA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NOS.C7H5ClO.C6H9NS.Na.2H2O/c15-13(11-5-2-1-3-6-11)14-9-8-12-7-4-10-16-12;8-7(9)6-4-2-1-3-5-6;7-4-3-6-2-1-5-8-6;;;/h1-7,10H,8-9H2,(H,14,15);1-5H;1-2,5H,3-4,7H2;;2*1H2/q;;;+1;;/p-1.
What are the key properties of sodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate?
sodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate has a molecular weight of 557.11 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzoyl chloride;2-thiophen-2-ylethanamine;N-(2-thiophen-2-ylethyl)benzamide;hydroxide;hydrate is sourced from PubChem (CID 161496596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).