[2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium

C16H16ClN4O2S+ — CID 9167380

IUPAC[2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1sccc1C#N
InChIInChI=1S/C16H15ClN4O2S/c1-21(9-14(22)19-13-4-2-12(17)3-5-13)10-15(23)20-16-11(8-18)6-7-24-16/h2-7H,9-10H2,1H3,(H,19,22)(H,20,23)/p+1
InChIKeyGNTSBHARMBBSEG-UHFFFAOYSA-O
MW363.85 g/mol
LogP1.37
Rot. Bonds6

About [2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium

[2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium (PubChem CID 9167380) has the molecular formula C16H16ClN4O2S+ and a molecular weight of 363.85 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium
PubChem CID9167380
Molecular FormulaC16H16ClN4O2S+
Molecular Weight363.85 g/mol
Exact Mass363.07
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1sccc1C#N
InChIInChI=1S/C16H15ClN4O2S/c1-21(9-14(22)19-13-4-2-12(17)3-5-13)10-15(23)20-16-11(8-18)6-7-24-16/h2-7H,9-10H2,1H3,(H,19,22)(H,20,23)/p+1
InChIKeyGNTSBHARMBBSEG-UHFFFAOYSA-O
XLogP1.37
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

(4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium
CID 9040917
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339673
[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250482
[2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9166886
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045712
(E)-3-(4-chlorophenyl)-N-(3-cyanothiophen-2-yl)prop-2-enamide
CID 8914890
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3,4-dichlorophenyl)acetamide
CID 9198259
N-(3-cyanothiophen-2-yl)-3,3-dimethylbutanamide
CID 17374418
1-(4-acetylphenyl)-3-(3-cyanothiophen-2-yl)urea
CID 61346657
dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2563590
[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 9263577
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium
CID 8692666

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium (CID 9167380) is [2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1sccc1C#N.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
The InChIKey is GNTSBHARMBBSEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15ClN4O2S/c1-21(9-14(22)19-13-4-2-12(17)3-5-13)10-15(23)20-16-11(8-18)6-7-24-16/h2-7H,9-10H2,1H3,(H,19,22)(H,20,23)/p+1.
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
[2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium has a molecular weight of 363.85 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9167380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).