ethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate

C19H19FN2O5S — CID 8744339

IUPACethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NCCSCc2ccccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H19FN2O5S/c1-2-27-19(24)15-9-14(10-16(11-15)22(25)26)18(23)21-7-8-28-12-13-5-3-4-6-17(13)20/h3-6,9-11H,2,7-8,12H2,1H3,(H,21,23)
InChIKeyDWESIIAQBSKAEU-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.57
Rot. Bonds9

About ethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate

ethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate (PubChem CID 8744339) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate
PubChem CID8744339
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Nameethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NCCSCc2ccccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H19FN2O5S/c1-2-27-19(24)15-9-14(10-16(11-15)22(25)26)18(23)21-7-8-28-12-13-5-3-4-6-17(13)20/h3-6,9-11H,2,7-8,12H2,1H3,(H,21,23)
InChIKeyDWESIIAQBSKAEU-UHFFFAOYSA-N
XLogP3.57
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate (CID 8744339) is ethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NCCSCc2ccccc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate?
The InChIKey is DWESIIAQBSKAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O5S/c1-2-27-19(24)15-9-14(10-16(11-15)22(25)26)18(23)21-7-8-28-12-13-5-3-4-6-17(13)20/h3-6,9-11H,2,7-8,12H2,1H3,(H,21,23).
What are the key properties of ethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate has a molecular weight of 406.44 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 8744339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).