[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate

C19H19FN2O4S — CID 8647587

IUPAC[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate
SMILESCNC(=O)CNC(=O)COC(=O)c1ccccc1SCc1ccccc1F
InChIInChI=1S/C19H19FN2O4S/c1-21-17(23)10-22-18(24)11-26-19(25)14-7-3-5-9-16(14)27-12-13-6-2-4-8-15(13)20/h2-9H,10-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyPHMDNMBPMSZMKH-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.14
Rot. Bonds8

About [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate

[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate (PubChem CID 8647587) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate
PubChem CID8647587
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate
SMILESCNC(=O)CNC(=O)COC(=O)c1ccccc1SCc1ccccc1F
InChIInChI=1S/C19H19FN2O4S/c1-21-17(23)10-22-18(24)11-26-19(25)14-7-3-5-9-16(14)27-12-13-6-2-4-8-15(13)20/h2-9H,10-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyPHMDNMBPMSZMKH-UHFFFAOYSA-N
XLogP2.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate with MolForge

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Related Compounds

N-[2-(ethylamino)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]benzamide
CID 9489358
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 2-methylsulfanylbenzoate
CID 8841267
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9344004
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841258
[2-(ethylamino)-2-oxoethyl] 2-[2-(ethylamino)-2-oxoethyl]sulfanylbenzoate
CID 2591123
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dichlorobenzoate
CID 9202999
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate
CID 8841118
[2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186553
[2-(methylamino)-2-oxoethyl] 2-benzylbenzoate
CID 18074052
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 9230008
[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624344

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate?
The IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate (CID 8647587) is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate?
The canonical SMILES for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate is CNC(=O)CNC(=O)COC(=O)c1ccccc1SCc1ccccc1F.
What is the InChIKey of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate?
The InChIKey is PHMDNMBPMSZMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c1-21-17(23)10-22-18(24)11-26-19(25)14-7-3-5-9-16(14)27-12-13-6-2-4-8-15(13)20/h2-9H,10-12H2,1H3,(H,21,23)(H,22,24).
What are the key properties of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate?
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate has a molecular weight of 390.44 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate is sourced from PubChem (CID 8647587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).