[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

C20H24N3O2S2+ — CID 9055524

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESN#CCSc1ccccc1NC(=O)C[NH+](Cc1cccs1)C[C@H]1CCCO1
InChIInChI=1S/C20H23N3O2S2/c21-9-12-27-19-8-2-1-7-18(19)22-20(24)15-23(13-16-5-3-10-25-16)14-17-6-4-11-26-17/h1-2,4,6-8,11,16H,3,5,10,12-15H2,(H,22,24)/p+1/t16-/m1/s1
InChIKeyOPJHRQMJEBYWOP-MRXNPFEDSA-O
MW402.57 g/mol
LogP2.57
Rot. Bonds9

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 9055524) has the molecular formula C20H24N3O2S2+ and a molecular weight of 402.57 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
PubChem CID9055524
Molecular FormulaC20H24N3O2S2+
Molecular Weight402.57 g/mol
Exact Mass402.13
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESN#CCSc1ccccc1NC(=O)C[NH+](Cc1cccs1)C[C@H]1CCCO1
InChIInChI=1S/C20H23N3O2S2/c21-9-12-27-19-8-2-1-7-18(19)22-20(24)15-23(13-16-5-3-10-25-16)14-17-6-4-11-26-17/h1-2,4,6-8,11,16H,3,5,10,12-15H2,(H,22,24)/p+1/t16-/m1/s1
InChIKeyOPJHRQMJEBYWOP-MRXNPFEDSA-O
XLogP2.57
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium with MolForge

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Related Compounds

[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055588
(2-anilino-2-oxoethyl)-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9054978
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055208
[2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055360
[2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055226
[2-(2,5-dimethylanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055138
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055562
[(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium
CID 9055194
[2-(2-methylsulfanylanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium
CID 8800916
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055266
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055542
[2-(methylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055440

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (CID 9055524) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is N#CCSc1ccccc1NC(=O)C[NH+](Cc1cccs1)C[C@H]1CCCO1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is OPJHRQMJEBYWOP-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H23N3O2S2/c21-9-12-27-19-8-2-1-7-18(19)22-20(24)15-23(13-16-5-3-10-25-16)14-17-6-4-11-26-17/h1-2,4,6-8,11,16H,3,5,10,12-15H2,(H,22,24)/p+1/t16-/m1/s1.
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 402.57 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 9055524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).