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

C16H21NO4S2 — CID 8595187

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
SMILESCOCCNC(=O)COC(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C16H21NO4S2/c1-20-8-7-17-14(18)11-21-15(19)12-3-5-13(6-4-12)16-22-9-2-10-23-16/h3-6,16H,2,7-11H2,1H3,(H,17,18)
InChIKeyBKXVKDQCGNTQKE-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.47
Rot. Bonds7

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

[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate (PubChem CID 8595187) has the molecular formula C16H21NO4S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
PubChem CID8595187
Molecular FormulaC16H21NO4S2
Molecular Weight355.48 g/mol
Exact Mass355.09
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
SMILESCOCCNC(=O)COC(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C16H21NO4S2/c1-20-8-7-17-14(18)11-21-15(19)12-3-5-13(6-4-12)16-22-9-2-10-23-16/h3-6,16H,2,7-11H2,1H3,(H,17,18)
InChIKeyBKXVKDQCGNTQKE-UHFFFAOYSA-N
XLogP2.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.47
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-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595614
[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8594859
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744442
4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
CID 18161968
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8953019
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851040
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595333
[2-(2-methoxyethylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631759
[2-(2-methoxyethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2520547
[2-(2-methoxyethylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2505375
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744194

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate (CID 8595187) is [2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate is COCCNC(=O)COC(=O)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
The InChIKey is BKXVKDQCGNTQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S2/c1-20-8-7-17-14(18)11-21-15(19)12-3-5-13(6-4-12)16-22-9-2-10-23-16/h3-6,16H,2,7-11H2,1H3,(H,17,18).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate has a molecular weight of 355.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate is sourced from PubChem (CID 8595187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).