[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C21H19ClN3OS+ — CID 9051747

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)Nc2cc(Cl)ccc2C#N)c2cccs2)cc1
InChIInChI=1S/C21H18ClN3OS/c1-14-4-6-15(7-5-14)21(19-3-2-10-27-19)24-13-20(26)25-18-11-17(22)9-8-16(18)12-23/h2-11,21,24H,13H2,1H3,(H,25,26)/p+1/t21-/m1/s1
InChIKeyJURTYAWINYCJIV-OAQYLSRUSA-O
MW396.92 g/mol
LogP3.87
Rot. Bonds6

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 9051747) has the molecular formula C21H19ClN3OS+ and a molecular weight of 396.92 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID9051747
Molecular FormulaC21H19ClN3OS+
Molecular Weight396.92 g/mol
Exact Mass396.09
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)Nc2cc(Cl)ccc2C#N)c2cccs2)cc1
InChIInChI=1S/C21H18ClN3OS/c1-14-4-6-15(7-5-14)21(19-3-2-10-27-19)24-13-20(26)25-18-11-17(22)9-8-16(18)12-23/h2-11,21,24H,13H2,1H3,(H,25,26)/p+1/t21-/m1/s1
InChIKeyJURTYAWINYCJIV-OAQYLSRUSA-O
XLogP3.87
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium with MolForge

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051679
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051091
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9051927
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787
[2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052012
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9393379
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium
CID 9051888
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052172
[2-(methoxycarbonylamino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868231
[2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051720
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9051932

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 9051747) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is Cc1ccc([C@@H]([NH2+]CC(=O)Nc2cc(Cl)ccc2C#N)c2cccs2)cc1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is JURTYAWINYCJIV-OAQYLSRUSA-O. The full InChI is InChI=1S/C21H18ClN3OS/c1-14-4-6-15(7-5-14)21(19-3-2-10-27-19)24-13-20(26)25-18-11-17(22)9-8-16(18)12-23/h2-11,21,24H,13H2,1H3,(H,25,26)/p+1/t21-/m1/s1.
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 396.92 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 9051747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).