[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

C21H23NO4S2 — CID 7744442

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2ccc(C3SCCS3)cc2)cc1
InChIInChI=1S/C21H23NO4S2/c1-25-18-8-2-15(3-9-18)10-11-22-19(23)14-26-20(24)16-4-6-17(7-5-16)21-27-12-13-28-21/h2-9,21H,10-14H2,1H3,(H,22,23)
InChIKeyBEPUJPLDLVLFKY-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.69
Rot. Bonds8

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744442) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744442
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2ccc(C3SCCS3)cc2)cc1
InChIInChI=1S/C21H23NO4S2/c1-25-18-8-2-15(3-9-18)10-11-22-19(23)14-26-20(24)16-4-6-17(7-5-16)21-27-12-13-28-21/h2-9,21H,10-14H2,1H3,(H,22,23)
InChIKeyBEPUJPLDLVLFKY-UHFFFAOYSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595187
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-methoxybenzoate
CID 9011270
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556909
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744194
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386542
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8953019
methyl 4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]benzoate
CID 36774109
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358005
[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8594859
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] cyclopropanecarboxylate
CID 2376869
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 8612523

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744442) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is COc1ccc(CCNC(=O)COC(=O)c2ccc(C3SCCS3)cc2)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is BEPUJPLDLVLFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S2/c1-25-18-8-2-15(3-9-18)10-11-22-19(23)14-26-20(24)16-4-6-17(7-5-16)21-27-12-13-28-21/h2-9,21H,10-14H2,1H3,(H,22,23).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 417.55 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).