[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

C20H26N3O3S2+ — CID 9055588

IUPAC[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESNC(=O)CSc1ccccc1NC(=O)C[NH+](Cc1cccs1)C[C@H]1CCCO1
InChIInChI=1S/C20H25N3O3S2/c21-19(24)14-28-18-8-2-1-7-17(18)22-20(25)13-23(11-15-5-3-9-26-15)12-16-6-4-10-27-16/h1-2,4,6-8,10,15H,3,5,9,11-14H2,(H2,21,24)(H,22,25)/p+1/t15-/m1/s1
InChIKeyQOJQOZUQDYOHBK-OAHLLOKOSA-O
MW420.58 g/mol
LogP1.53
Rot. Bonds10

About [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 9055588) has the molecular formula C20H26N3O3S2+ and a molecular weight of 420.58 g/mol. Its IUPAC name is [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
PubChem CID9055588
Molecular FormulaC20H26N3O3S2+
Molecular Weight420.58 g/mol
Exact Mass420.14
IUPAC Name[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESNC(=O)CSc1ccccc1NC(=O)C[NH+](Cc1cccs1)C[C@H]1CCCO1
InChIInChI=1S/C20H25N3O3S2/c21-19(24)14-28-18-8-2-1-7-17(18)22-20(25)13-23(11-15-5-3-9-26-15)12-16-6-4-10-27-16/h1-2,4,6-8,10,15H,3,5,9,11-14H2,(H2,21,24)(H,22,25)/p+1/t15-/m1/s1
InChIKeyQOJQOZUQDYOHBK-OAHLLOKOSA-O
XLogP1.53
TPSA85.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055524
(2-anilino-2-oxoethyl)-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9054978
[2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055360
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055208
[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-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055226
2-[2-[[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]sulfanylacetamide
CID 95310626

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (CID 9055588) is [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is NC(=O)CSc1ccccc1NC(=O)C[NH+](Cc1cccs1)C[C@H]1CCCO1.
What is the InChIKey of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is QOJQOZUQDYOHBK-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H25N3O3S2/c21-19(24)14-28-18-8-2-1-7-17(18)22-20(25)13-23(11-15-5-3-9-26-15)12-16-6-4-10-27-16/h1-2,4,6-8,10,15H,3,5,9,11-14H2,(H2,21,24)(H,22,25)/p+1/t15-/m1/s1.
What are the key properties of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 420.58 g/mol, XLogP of 1.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 9055588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).