[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

C19H23N4O2S+ — CID 9339673

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2sccc2C#N)c(C)c1
InChIInChI=1S/C19H22N4O2S/c1-12-7-13(2)18(14(3)8-12)21-16(24)10-23(4)11-17(25)22-19-15(9-20)5-6-26-19/h5-8H,10-11H2,1-4H3,(H,21,24)(H,22,25)/p+1
InChIKeyXKABGCODEPIVJI-UHFFFAOYSA-O
MW371.49 g/mol
LogP1.64
Rot. Bonds6

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (PubChem CID 9339673) has the molecular formula C19H23N4O2S+ and a molecular weight of 371.49 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
PubChem CID9339673
Molecular FormulaC19H23N4O2S+
Molecular Weight371.49 g/mol
Exact Mass371.15
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2sccc2C#N)c(C)c1
InChIInChI=1S/C19H22N4O2S/c1-12-7-13(2)18(14(3)8-12)21-16(24)10-23(4)11-17(25)22-19-15(9-20)5-6-26-19/h5-8H,10-11H2,1-4H3,(H,21,24)(H,22,25)/p+1
InChIKeyXKABGCODEPIVJI-UHFFFAOYSA-O
XLogP1.64
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium with MolForge

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045712
[2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 9167380
(2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622124
[2-(2,6-diethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339145
[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250482
[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339260
N-(3-cyanothiophen-2-yl)-3,3-dimethylbutanamide
CID 17374418
N-(3-cyanothiophen-2-yl)-3,4-dimethylbenzamide
CID 2137658
dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2563590
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339154
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339514
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8964695

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (CID 9339673) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is Cc1cc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2sccc2C#N)c(C)c1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The InChIKey is XKABGCODEPIVJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O2S/c1-12-7-13(2)18(14(3)8-12)21-16(24)10-23(4)11-17(25)22-19-15(9-20)5-6-26-19/h5-8H,10-11H2,1-4H3,(H,21,24)(H,22,25)/p+1.
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium has a molecular weight of 371.49 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is sourced from PubChem (CID 9339673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).