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

C18H17FN2O5S — CID 8743633

IUPACmethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCCSCc2ccccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H17FN2O5S/c1-26-18(23)14-8-13(9-15(10-14)21(24)25)17(22)20-6-7-27-11-12-4-2-3-5-16(12)19/h2-5,8-10H,6-7,11H2,1H3,(H,20,22)
InChIKeyVMZHZPMXMCYQHB-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.18
Rot. Bonds8

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

methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate (PubChem CID 8743633) has the molecular formula C18H17FN2O5S and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate
PubChem CID8743633
Molecular FormulaC18H17FN2O5S
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC Namemethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCCSCc2ccccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H17FN2O5S/c1-26-18(23)14-8-13(9-15(10-14)21(24)25)17(22)20-6-7-27-11-12-4-2-3-5-16(12)19/h2-5,8-10H,6-7,11H2,1H3,(H,20,22)
InChIKeyVMZHZPMXMCYQHB-UHFFFAOYSA-N
XLogP3.18
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.18
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 methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate (CID 8743633) is methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NCCSCc2ccccc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate?
The InChIKey is VMZHZPMXMCYQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5S/c1-26-18(23)14-8-13(9-15(10-14)21(24)25)17(22)20-6-7-27-11-12-4-2-3-5-16(12)19/h2-5,8-10H,6-7,11H2,1H3,(H,20,22).
What are the key properties of methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate?
methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate has a molecular weight of 392.41 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 8743633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).