ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate

C22H21NO3S — CID 17296525

IUPACethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSCc2ccc3ccccc3c2)c1
InChIInChI=1S/C22H21NO3S/c1-2-26-22(25)19-8-5-9-20(13-19)23-21(24)15-27-14-16-10-11-17-6-3-4-7-18(17)12-16/h3-13H,2,14-15H2,1H3,(H,23,24)
InChIKeyVTQDKRHMWHIBJI-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.89
Rot. Bonds7

About ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate

ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate (PubChem CID 17296525) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate
PubChem CID17296525
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Nameethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSCc2ccc3ccccc3c2)c1
InChIInChI=1S/C22H21NO3S/c1-2-26-22(25)19-8-5-9-20(13-19)23-21(24)15-27-14-16-10-11-17-6-3-4-7-18(17)12-16/h3-13H,2,14-15H2,1H3,(H,23,24)
InChIKeyVTQDKRHMWHIBJI-UHFFFAOYSA-N
XLogP4.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 735299
ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
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ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 9228238
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CID 18072873
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CID 1076660
ethyl 3-acetamidobenzoate
CID 700589
N-(3-acetylphenyl)-2-naphthalen-2-ylacetamide
CID 9165110
ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate
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N-ethyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzamide
CID 26371180

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate (CID 17296525) is ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSCc2ccc3ccccc3c2)c1.
What is the InChIKey of ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate?
The InChIKey is VTQDKRHMWHIBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-2-26-22(25)19-8-5-9-20(13-19)23-21(24)15-27-14-16-10-11-17-6-3-4-7-18(17)12-16/h3-13H,2,14-15H2,1H3,(H,23,24).
What are the key properties of ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate?
ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate has a molecular weight of 379.48 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 17296525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).