dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium

C21H20N3OS+ — CID 2563590

IUPACdibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESN#Cc1ccsc1NC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H19N3OS/c22-13-19-11-12-26-21(19)23-20(25)16-24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-12H,14-16H2,(H,23,25)/p+1
InChIKeyHRAFINQSZRRHGB-UHFFFAOYSA-O
MW362.48 g/mol
LogP2.84
Rot. Bonds7

About dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium

dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium (PubChem CID 2563590) has the molecular formula C21H20N3OS+ and a molecular weight of 362.48 g/mol. Its IUPAC name is dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Namedibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
PubChem CID2563590
Molecular FormulaC21H20N3OS+
Molecular Weight362.48 g/mol
Exact Mass362.13
IUPAC Namedibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESN#Cc1ccsc1NC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H19N3OS/c22-13-19-11-12-26-21(19)23-20(25)16-24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-12H,14-16H2,(H,23,25)/p+1
InChIKeyHRAFINQSZRRHGB-UHFFFAOYSA-O
XLogP2.84
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(3-cyanothiophen-2-yl)-3-phenylpropanamide
CID 61258574
4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid
CID 45313303
3-(4-benzylpiperazin-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
CID 43001145
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 43466026
(4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium
CID 9040917
N-(3-cyanothiophen-2-yl)-3,3-dimethylbutanamide
CID 17374418
[2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 9167380
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045712
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 43442383
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339673
2-(2-aminophenyl)sulfanyl-N-(3-cyanothiophen-2-yl)acetamide
CID 43249184
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028

Frequently Asked Questions

What is the IUPAC name of dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium?
The IUPAC name of dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium (CID 2563590) is dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium?
The canonical SMILES for dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium is N#Cc1ccsc1NC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium?
The InChIKey is HRAFINQSZRRHGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19N3OS/c22-13-19-11-12-26-21(19)23-20(25)16-24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-12H,14-16H2,(H,23,25)/p+1.
What are the key properties of dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium?
dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium has a molecular weight of 362.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 2563590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).