methyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate

C17H24N2O4S — CID 2538764

IUPACmethyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate
SMILESCCN(CC)C(=O)CSCC(=O)NCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H24N2O4S/c1-4-19(5-2)16(21)12-24-11-15(20)18-10-13-6-8-14(9-7-13)17(22)23-3/h6-9H,4-5,10-12H2,1-3H3,(H,18,20)
InChIKeyFQVOMYNFMWBKKM-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.69
Rot. Bonds9

About methyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate

methyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate (PubChem CID 2538764) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate
PubChem CID2538764
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Namemethyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate
SMILESCCN(CC)C(=O)CSCC(=O)NCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H24N2O4S/c1-4-19(5-2)16(21)12-24-11-15(20)18-10-13-6-8-14(9-7-13)17(22)23-3/h6-9H,4-5,10-12H2,1-3H3,(H,18,20)
InChIKeyFQVOMYNFMWBKKM-UHFFFAOYSA-N
XLogP1.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate (CID 2538764) is methyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate is CCN(CC)C(=O)CSCC(=O)NCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate?
The InChIKey is FQVOMYNFMWBKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-4-19(5-2)16(21)12-24-11-15(20)18-10-13-6-8-14(9-7-13)17(22)23-3/h6-9H,4-5,10-12H2,1-3H3,(H,18,20).
What are the key properties of methyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate?
methyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate has a molecular weight of 352.46 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate is sourced from PubChem (CID 2538764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).