[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate

C23H28N2O4S — CID 46514147

IUPAC[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)NC(C)c1ccc2c(c1)CCCC2)c1cccs1
InChIInChI=1S/C23H28N2O4S/c1-15(18-10-9-17-6-3-4-7-19(17)12-18)24-22(27)14-29-23(28)13-20(25-16(2)26)21-8-5-11-30-21/h5,8-12,15,20H,3-4,6-7,13-14H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyWWKGYKHDOVXHHT-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.61
Rot. Bonds8

About [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate

[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate (PubChem CID 46514147) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
PubChem CID46514147
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)NC(C)c1ccc2c(c1)CCCC2)c1cccs1
InChIInChI=1S/C23H28N2O4S/c1-15(18-10-9-17-6-3-4-7-19(17)12-18)24-22(27)14-29-23(28)13-20(25-16(2)26)21-8-5-11-30-21/h5,8-12,15,20H,3-4,6-7,13-14H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyWWKGYKHDOVXHHT-UHFFFAOYSA-N
XLogP3.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] thiophene-2-carboxylate
CID 8868827
(3R)-3-acetamido-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]-3-thiophen-2-ylpropanamide
CID 51929437
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7570735
N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-thiophen-2-ylacetamide
CID 99779947
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 8941122
(3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
CID 42010956
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate
CID 46821270
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate
CID 8872401
(3R)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 41358102
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 8943675
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(1H-indol-3-yl)acetate
CID 8865803
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8952946

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The IUPAC name of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate (CID 46514147) is [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate.
What is the SMILES notation for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The canonical SMILES for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate is CC(=O)NC(CC(=O)OCC(=O)NC(C)c1ccc2c(c1)CCCC2)c1cccs1.
What is the InChIKey of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The InChIKey is WWKGYKHDOVXHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-15(18-10-9-17-6-3-4-7-19(17)12-18)24-22(27)14-29-23(28)13-20(25-16(2)26)21-8-5-11-30-21/h5,8-12,15,20H,3-4,6-7,13-14H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate has a molecular weight of 428.55 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 46514147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).