[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate

C20H21NO3S2 — CID 8594859

IUPAC[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(C2SCCCS2)cc1)NCc1ccccc1
InChIInChI=1S/C20H21NO3S2/c22-18(21-13-15-5-2-1-3-6-15)14-24-19(23)16-7-9-17(10-8-16)20-25-11-4-12-26-20/h1-3,5-10,20H,4,11-14H2,(H,21,22)
InChIKeyTVVARWSNJAGKOI-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.03
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate

[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate (PubChem CID 8594859) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
PubChem CID8594859
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(C2SCCCS2)cc1)NCc1ccccc1
InChIInChI=1S/C20H21NO3S2/c22-18(21-13-15-5-2-1-3-6-15)14-24-19(23)16-7-9-17(10-8-16)20-25-11-4-12-26-20/h1-3,5-10,20H,4,11-14H2,(H,21,22)
InChIKeyTVVARWSNJAGKOI-UHFFFAOYSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate with MolForge

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744194
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595614
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595187
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8953019
[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538376
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 17478347
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595333
[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744492
[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744457
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744442
[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2353376

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate (CID 8594859) is [2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate is O=C(COC(=O)c1ccc(C2SCCCS2)cc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
The InChIKey is TVVARWSNJAGKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S2/c22-18(21-13-15-5-2-1-3-6-15)14-24-19(23)16-7-9-17(10-8-16)20-25-11-4-12-26-20/h1-3,5-10,20H,4,11-14H2,(H,21,22).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate has a molecular weight of 387.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate is sourced from PubChem (CID 8594859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).