[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate

C19H19FN2O5S — CID 38547962

IUPAC[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H19FN2O5S/c1-3-21(11-13-5-4-6-14(20)9-13)18(23)12-27-19(24)16-10-15(28-2)7-8-17(16)22(25)26/h4-10H,3,11-12H2,1-2H3
InChIKeyYPIOVCVIMYFHSE-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.66
Rot. Bonds8

About [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate (PubChem CID 38547962) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
PubChem CID38547962
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H19FN2O5S/c1-3-21(11-13-5-4-6-14(20)9-13)18(23)12-27-19(24)16-10-15(28-2)7-8-17(16)22(25)26/h4-10H,3,11-12H2,1-2H3
InChIKeyYPIOVCVIMYFHSE-UHFFFAOYSA-N
XLogP3.66
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 55398796
N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbenzamide
CID 78800898
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491494
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 55401385
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078876
[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382347
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628009
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 55397218
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27005231
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640929
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 46538497
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
The IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate (CID 38547962) is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate.
What is the SMILES notation for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
The canonical SMILES for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate is CCN(Cc1cccc(F)c1)C(=O)COC(=O)c1cc(SC)ccc1[N+](=O)[O-].
What is the InChIKey of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
The InChIKey is YPIOVCVIMYFHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O5S/c1-3-21(11-13-5-4-6-14(20)9-13)18(23)12-27-19(24)16-10-15(28-2)7-8-17(16)22(25)26/h4-10H,3,11-12H2,1-2H3.
What are the key properties of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate has a molecular weight of 406.44 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate is sourced from PubChem (CID 38547962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).