methyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate

C23H24N2O3S — CID 143551297

IUPACmethyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate
SMILESCCc1cc(Oc2ccc(NSc3ccc(C)cc3)c(C(=O)OC)c2)ccc1N
InChIInChI=1S/C23H24N2O3S/c1-4-16-13-17(7-11-21(16)24)28-18-8-12-22(20(14-18)23(26)27-3)25-29-19-9-5-15(2)6-10-19/h5-14,25H,4,24H2,1-3H3
InChIKeyDPVNMQAOTONODM-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.84
Rot. Bonds7

About methyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate

methyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate (PubChem CID 143551297) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is methyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate
PubChem CID143551297
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Namemethyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate
SMILESCCc1cc(Oc2ccc(NSc3ccc(C)cc3)c(C(=O)OC)c2)ccc1N
InChIInChI=1S/C23H24N2O3S/c1-4-16-13-17(7-11-21(16)24)28-18-8-12-22(20(14-18)23(26)27-3)25-29-19-9-5-15(2)6-10-19/h5-14,25H,4,24H2,1-3H3
InChIKeyDPVNMQAOTONODM-UHFFFAOYSA-N
XLogP5.84
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate?
The IUPAC name of methyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate (CID 143551297) is methyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate.
What is the SMILES notation for methyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate?
The canonical SMILES for methyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate is CCc1cc(Oc2ccc(NSc3ccc(C)cc3)c(C(=O)OC)c2)ccc1N.
What is the InChIKey of methyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate?
The InChIKey is DPVNMQAOTONODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-4-16-13-17(7-11-21(16)24)28-18-8-12-22(20(14-18)23(26)27-3)25-29-19-9-5-15(2)6-10-19/h5-14,25H,4,24H2,1-3H3.
What are the key properties of methyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate?
methyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate has a molecular weight of 408.52 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate is sourced from PubChem (CID 143551297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).