methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate

C14H13NO3S — CID 91879833

IUPACmethyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(O)cc2N)cc1
InChIInChI=1S/C14H13NO3S/c1-18-14(17)9-2-5-11(6-3-9)19-13-7-4-10(16)8-12(13)15/h2-8,16H,15H2,1H3
InChIKeyMVSNNQWUCUMOOI-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.91
Rot. Bonds3

About methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate

methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate (PubChem CID 91879833) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate
PubChem CID91879833
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Namemethyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(O)cc2N)cc1
InChIInChI=1S/C14H13NO3S/c1-18-14(17)9-2-5-11(6-3-9)19-13-7-4-10(16)8-12(13)15/h2-8,16H,15H2,1H3
InChIKeyMVSNNQWUCUMOOI-UHFFFAOYSA-N
XLogP2.91
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate
CID 91877532
methyl 4-(4-hydroxy-2-methoxyphenyl)sulfanylbenzoate
CID 91879834
methyl 4-(4-amino-2-hydroxyphenyl)sulfanylbenzoate
CID 91880110
3-amino-4-(4-hydroxyphenyl)sulfanylphenol
CID 67040301
3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878751
3-amino-4-(4-iodophenyl)sulfanylphenol
CID 91879548
4-acetamido-N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]benzamide
CID 67040240
methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate
CID 91879021
2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879216
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate?
The IUPAC name of methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate (CID 91879833) is methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate?
The canonical SMILES for methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate is COC(=O)c1ccc(Sc2ccc(O)cc2N)cc1.
What is the InChIKey of methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate?
The InChIKey is MVSNNQWUCUMOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-18-14(17)9-2-5-11(6-3-9)19-13-7-4-10(16)8-12(13)15/h2-8,16H,15H2,1H3.
What are the key properties of methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate?
methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate has a molecular weight of 275.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate is sourced from PubChem (CID 91879833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).