[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium

C17H20N3OS+ — CID 9045712

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
SMILESCc1ccc(C[NH+](C)CC(=O)Nc2sccc2C#N)c(C)c1
InChIInChI=1S/C17H19N3OS/c1-12-4-5-15(13(2)8-12)10-20(3)11-16(21)19-17-14(9-18)6-7-22-17/h4-8H,10-11H2,1-3H3,(H,19,21)/p+1
InChIKeyUFSNZQATBDRPKD-UHFFFAOYSA-O
MW314.43 g/mol
LogP1.89
Rot. Bonds5

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium (PubChem CID 9045712) has the molecular formula C17H20N3OS+ and a molecular weight of 314.43 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
PubChem CID9045712
Molecular FormulaC17H20N3OS+
Molecular Weight314.43 g/mol
Exact Mass314.13
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
SMILESCc1ccc(C[NH+](C)CC(=O)Nc2sccc2C#N)c(C)c1
InChIInChI=1S/C17H19N3OS/c1-12-4-5-15(13(2)8-12)10-20(3)11-16(21)19-17-14(9-18)6-7-22-17/h4-8H,10-11H2,1-3H3,(H,19,21)/p+1
InChIKeyUFSNZQATBDRPKD-UHFFFAOYSA-O
XLogP1.89
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339673
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045226
[2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 9167380
(2,4-dimethylphenyl)methyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8695667
(2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622124
(2,4-dimethylphenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9045473
[2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045612
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8917922
N-(3-cyanothiophen-2-yl)-3,4-dimethylbenzamide
CID 2137658
dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2563590
[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250482
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 8695747

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium (CID 9045712) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium is Cc1ccc(C[NH+](C)CC(=O)Nc2sccc2C#N)c(C)c1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium?
The InChIKey is UFSNZQATBDRPKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3OS/c1-12-4-5-15(13(2)8-12)10-20(3)11-16(21)19-17-14(9-18)6-7-22-17/h4-8H,10-11H2,1-3H3,(H,19,21)/p+1.
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium has a molecular weight of 314.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium is sourced from PubChem (CID 9045712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).