[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C22H24ClN2OS+ — CID 9052447

IUPAC[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)N(C)Cc2ccc(Cl)cc2)c2cccs2)cc1
InChIInChI=1S/C22H23ClN2OS/c1-16-5-9-18(10-6-16)22(20-4-3-13-27-20)24-14-21(26)25(2)15-17-7-11-19(23)12-8-17/h3-13,22,24H,14-15H2,1-2H3/p+1/t22-/m1/s1
InChIKeyIMNLFJAWEVOTKZ-JOCHJYFZSA-O
MW399.97 g/mol
LogP4.02
Rot. Bonds7

About [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 9052447) has the molecular formula C22H24ClN2OS+ and a molecular weight of 399.97 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID9052447
Molecular FormulaC22H24ClN2OS+
Molecular Weight399.97 g/mol
Exact Mass399.13
IUPAC Name[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)N(C)Cc2ccc(Cl)cc2)c2cccs2)cc1
InChIInChI=1S/C22H23ClN2OS/c1-16-5-9-18(10-6-16)22(20-4-3-13-27-20)24-14-21(26)25(2)15-17-7-11-19(23)12-8-17/h3-13,22,24H,14-15H2,1-2H3/p+1/t22-/m1/s1
InChIKeyIMNLFJAWEVOTKZ-JOCHJYFZSA-O
XLogP4.02
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium with MolForge

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Related Compounds

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051390
[2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8866978
[2-(3-chloroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051679
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867514
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865544
[2-(methoxycarbonylamino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868231
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8867151
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051747
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052172
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052120
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867098

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 9052447) is [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is Cc1ccc([C@@H]([NH2+]CC(=O)N(C)Cc2ccc(Cl)cc2)c2cccs2)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is IMNLFJAWEVOTKZ-JOCHJYFZSA-O. The full InChI is InChI=1S/C22H23ClN2OS/c1-16-5-9-18(10-6-16)22(20-4-3-13-27-20)24-14-21(26)25(2)15-17-7-11-19(23)12-8-17/h3-13,22,24H,14-15H2,1-2H3/p+1/t22-/m1/s1.
What are the key properties of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 399.97 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 9052447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).