[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C23H26N2O4S — CID 46639772

IUPAC[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCC(NC(=O)COC(=O)c1ccccc1SCC(N)=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H26N2O4S/c1-15(17-11-10-16-6-2-3-7-18(16)12-17)25-22(27)13-29-23(28)19-8-4-5-9-20(19)30-14-21(24)26/h4-5,8-12,15H,2-3,6-7,13-14H2,1H3,(H2,24,26)(H,25,27)
InChIKeyHLHDYCSYPYYXFA-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.18
Rot. Bonds8

About [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 46639772) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID46639772
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCC(NC(=O)COC(=O)c1ccccc1SCC(N)=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H26N2O4S/c1-15(17-11-10-16-6-2-3-7-18(16)12-17)25-22(27)13-29-23(28)19-8-4-5-9-20(19)30-14-21(24)26/h4-5,8-12,15H,2-3,6-7,13-14H2,1H3,(H2,24,26)(H,25,27)
InChIKeyHLHDYCSYPYYXFA-UHFFFAOYSA-N
XLogP3.18
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] thiophene-2-carboxylate
CID 8868827
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate
CID 18197044
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-fluoro-4-methoxybenzoate
CID 9063282
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] quinoxaline-6-carboxylate
CID 8953625
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 4-oxochromene-2-carboxylate
CID 8867757
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 4-formylbenzoate
CID 8867330
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 18196903
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 30343999
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 18123486
2-(2-fluorophenoxy)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9395568

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 46639772) is [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is CC(NC(=O)COC(=O)c1ccccc1SCC(N)=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is HLHDYCSYPYYXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-15(17-11-10-16-6-2-3-7-18(16)12-17)25-22(27)13-29-23(28)19-8-4-5-9-20(19)30-14-21(24)26/h4-5,8-12,15H,2-3,6-7,13-14H2,1H3,(H2,24,26)(H,25,27).
What are the key properties of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 426.54 g/mol, XLogP of 3.18, 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] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 46639772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).