[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C17H23NO6S2 — CID 4044535

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(SC)cc1OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23NO6S2/c1-4-18(12-7-8-26(21,22)11-12)16(19)10-24-17(20)14-6-5-13(25-3)9-15(14)23-2/h5-6,9,12H,4,7-8,10-11H2,1-3H3
InChIKeyWNOHLWRPOYUSEI-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.61
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 4044535) has the molecular formula C17H23NO6S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID4044535
Molecular FormulaC17H23NO6S2
Molecular Weight401.51 g/mol
Exact Mass401.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(SC)cc1OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23NO6S2/c1-4-18(12-7-8-26(21,22)11-12)16(19)10-24-17(20)14-6-5-13(25-3)9-15(14)23-2/h5-6,9,12H,4,7-8,10-11H2,1-3H3
InChIKeyWNOHLWRPOYUSEI-UHFFFAOYSA-N
XLogP1.61
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 4044535) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is CCN(C(=O)COC(=O)c1ccc(SC)cc1OC)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is WNOHLWRPOYUSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S2/c1-4-18(12-7-8-26(21,22)11-12)16(19)10-24-17(20)14-6-5-13(25-3)9-15(14)23-2/h5-6,9,12H,4,7-8,10-11H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 401.51 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 4044535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).