[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium

C25H28N3OS+ — CID 9126315

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
SMILESCC(C)Cc1ccc([C@H]([NH2+]CC(=O)Nc2ccc(CC#N)cc2)c2cccs2)cc1
InChIInChI=1S/C25H27N3OS/c1-18(2)16-20-5-9-21(10-6-20)25(23-4-3-15-30-23)27-17-24(29)28-22-11-7-19(8-12-22)13-14-26/h3-12,15,18,25,27H,13,16-17H2,1-2H3,(H,28,29)/p+1/t25-/m0/s1
InChIKeyVUEJKLQWJSMHRO-VWLOTQADSA-O
MW418.59 g/mol
LogP4.30
Rot. Bonds9

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium

[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium (PubChem CID 9126315) has the molecular formula C25H28N3OS+ and a molecular weight of 418.59 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
PubChem CID9126315
Molecular FormulaC25H28N3OS+
Molecular Weight418.59 g/mol
Exact Mass418.19
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
SMILESCC(C)Cc1ccc([C@H]([NH2+]CC(=O)Nc2ccc(CC#N)cc2)c2cccs2)cc1
InChIInChI=1S/C25H27N3OS/c1-18(2)16-20-5-9-21(10-6-20)25(23-4-3-15-30-23)27-17-24(29)28-22-11-7-19(8-12-22)13-14-26/h3-12,15,18,25,27H,13,16-17H2,1-2H3,(H,28,29)/p+1/t25-/m0/s1
InChIKeyVUEJKLQWJSMHRO-VWLOTQADSA-O
XLogP4.30
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium with MolForge

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl]-[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
CID 9126198
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
CID 9126389
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8769107
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769422
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 9031907
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8997999
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051091
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9044003
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769233
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050415
[2-(3-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862498
[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium
CID 8996722

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium (CID 9126315) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium is CC(C)Cc1ccc([C@H]([NH2+]CC(=O)Nc2ccc(CC#N)cc2)c2cccs2)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium?
The InChIKey is VUEJKLQWJSMHRO-VWLOTQADSA-O. The full InChI is InChI=1S/C25H27N3OS/c1-18(2)16-20-5-9-21(10-6-20)25(23-4-3-15-30-23)27-17-24(29)28-22-11-7-19(8-12-22)13-14-26/h3-12,15,18,25,27H,13,16-17H2,1-2H3,(H,28,29)/p+1/t25-/m0/s1.
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium has a molecular weight of 418.59 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 9126315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).