methyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate

C21H25NO3S — CID 147544327

IUPACmethyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SCCCCCC(=O)Cc1ccccc1N
InChIInChI=1S/C21H25NO3S/c1-25-21(24)18-11-5-7-13-20(18)26-14-8-2-3-10-17(23)15-16-9-4-6-12-19(16)22/h4-7,9,11-13H,2-3,8,10,14-15,22H2,1H3
InChIKeyFPNKVHRSHQFYLM-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.52
Rot. Bonds10

About methyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate

methyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate (PubChem CID 147544327) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is methyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate
PubChem CID147544327
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Namemethyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SCCCCCC(=O)Cc1ccccc1N
InChIInChI=1S/C21H25NO3S/c1-25-21(24)18-11-5-7-13-20(18)26-14-8-2-3-10-17(23)15-16-9-4-6-12-19(16)22/h4-7,9,11-13H,2-3,8,10,14-15,22H2,1H3
InChIKeyFPNKVHRSHQFYLM-UHFFFAOYSA-N
XLogP4.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate?
The IUPAC name of methyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate (CID 147544327) is methyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate is COC(=O)c1ccccc1SCCCCCC(=O)Cc1ccccc1N.
What is the InChIKey of methyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate?
The InChIKey is FPNKVHRSHQFYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-25-21(24)18-11-5-7-13-20(18)26-14-8-2-3-10-17(23)15-16-9-4-6-12-19(16)22/h4-7,9,11-13H,2-3,8,10,14-15,22H2,1H3.
What are the key properties of methyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate?
methyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate has a molecular weight of 371.50 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate is sourced from PubChem (CID 147544327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).