[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

C23H29NO5S — CID 42984941

IUPAC[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NC(C)c2cccs2)cc1
InChIInChI=1S/C23H29NO5S/c1-3-4-5-14-28-19-10-8-18(9-11-19)20(25)12-13-23(27)29-16-22(26)24-17(2)21-7-6-15-30-21/h6-11,15,17H,3-5,12-14,16H2,1-2H3,(H,24,26)
InChIKeyLPVDYXGZKGMBDD-UHFFFAOYSA-N
MW431.55 g/mol
LogP4.70
Rot. Bonds13

About [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (PubChem CID 42984941) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
PubChem CID42984941
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NC(C)c2cccs2)cc1
InChIInChI=1S/C23H29NO5S/c1-3-4-5-14-28-19-10-8-18(9-11-19)20(25)12-13-23(27)29-16-22(26)24-17(2)21-7-6-15-30-21/h6-11,15,17H,3-5,12-14,16H2,1-2H3,(H,24,26)
InChIKeyLPVDYXGZKGMBDD-UHFFFAOYSA-N
XLogP4.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55307331
(2-benzamido-2-oxoethyl) 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 7222142
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55401021
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583413
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42966217
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
3-phenoxy-N-(1-thiophen-2-ylethyl)propanamide
CID 110733991
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 4833159
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 3467304
4-(2-amino-2-oxoethoxy)-N-(1-thiophen-2-ylethyl)benzamide
CID 18110988
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827108
4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 41104492

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The IUPAC name of [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (CID 42984941) is [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.
What is the SMILES notation for [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The canonical SMILES for [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is CCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NC(C)c2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The InChIKey is LPVDYXGZKGMBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-3-4-5-14-28-19-10-8-18(9-11-19)20(25)12-13-23(27)29-16-22(26)24-17(2)21-7-6-15-30-21/h6-11,15,17H,3-5,12-14,16H2,1-2H3,(H,24,26).
What are the key properties of [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate has a molecular weight of 431.55 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is sourced from PubChem (CID 42984941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).