2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide

C26H34N2O5S2 — CID 57062887

IUPAC2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESCCOCC(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1
InChIInChI=1S/C26H34N2O5S2/c1-2-31-18-24(30)27-20-9-7-8-19(16-20)21-11-12-22(35-21)26(13-4-6-15-34-26)17-23(29)28-33-25-10-3-5-14-32-25/h7-9,11-12,16,25H,2-6,10,13-15,17-18H2,1H3,(H,27,30)(H,28,29)/t25?,26-/m0/s1
InChIKeyMKZRKHWLSKRTKD-AMVUTOCUSA-N
MW518.70 g/mol
LogP5.47
Rot. Bonds10

About 2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide

2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 57062887) has the molecular formula C26H34N2O5S2 and a molecular weight of 518.70 g/mol. Its IUPAC name is 2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID57062887
Molecular FormulaC26H34N2O5S2
Molecular Weight518.70 g/mol
Exact Mass518.19
IUPAC Name2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESCCOCC(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1
InChIInChI=1S/C26H34N2O5S2/c1-2-31-18-24(30)27-20-9-7-8-19(16-20)21-11-12-22(35-21)26(13-4-6-15-34-26)17-23(29)28-33-25-10-3-5-14-32-25/h7-9,11-12,16,25H,2-6,10,13-15,17-18H2,1H3,(H,27,30)(H,28,29)/t25?,26-/m0/s1
InChIKeyMKZRKHWLSKRTKD-AMVUTOCUSA-N
XLogP5.47
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57268467
2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57162690
2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57078098
2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 139929235
2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57170994
benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate
CID 57295273
tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate
CID 57092892
tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate
CID 57071102
N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide
CID 57079533
(2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide
CID 56998001
[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate
CID 57042207
N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide
CID 57317337

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (CID 57062887) is 2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is CCOCC(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1.
What is the InChIKey of 2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is MKZRKHWLSKRTKD-AMVUTOCUSA-N. The full InChI is InChI=1S/C26H34N2O5S2/c1-2-31-18-24(30)27-20-9-7-8-19(16-20)21-11-12-22(35-21)26(13-4-6-15-34-26)17-23(29)28-33-25-10-3-5-14-32-25/h7-9,11-12,16,25H,2-6,10,13-15,17-18H2,1H3,(H,27,30)(H,28,29)/t25?,26-/m0/s1.
What are the key properties of 2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 518.70 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 57062887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).