[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate

C20H21NO3S3 — CID 8953019

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(C2SCCS2)cc1)NCCSc1ccccc1
InChIInChI=1S/C20H21NO3S3/c22-18(21-10-11-25-17-4-2-1-3-5-17)14-24-19(23)15-6-8-16(9-7-15)20-26-12-13-27-20/h1-9,20H,10-14H2,(H,21,22)
InChIKeyUZKSQVVXWTYSMM-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.23
Rot. Bonds8

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 8953019) has the molecular formula C20H21NO3S3 and a molecular weight of 419.59 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID8953019
Molecular FormulaC20H21NO3S3
Molecular Weight419.59 g/mol
Exact Mass419.07
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(C2SCCS2)cc1)NCCSc1ccccc1
InChIInChI=1S/C20H21NO3S3/c22-18(21-10-11-25-17-4-2-1-3-5-17)14-24-19(23)15-6-8-16(9-7-15)20-26-12-13-27-20/h1-9,20H,10-14H2,(H,21,22)
InChIKeyUZKSQVVXWTYSMM-UHFFFAOYSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.23
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

4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide
CID 9482965
[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8594859
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595187
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7604850
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595614
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744442
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744194
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate
CID 7604677
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate
CID 8953636
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7644623
[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744457

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 8953019) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate is O=C(COC(=O)c1ccc(C2SCCS2)cc1)NCCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is UZKSQVVXWTYSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S3/c22-18(21-10-11-25-17-4-2-1-3-5-17)14-24-19(23)15-6-8-16(9-7-15)20-26-12-13-27-20/h1-9,20H,10-14H2,(H,21,22).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 419.59 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 8953019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).