ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate

C16H17NO3S — CID 91879059

IUPACethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(OC)c(N)c2)cc1
InChIInChI=1S/C16H17NO3S/c1-3-20-16(18)11-4-6-12(7-5-11)21-13-8-9-15(19-2)14(17)10-13/h4-10H,3,17H2,1-2H3
InChIKeyIXOSPFUZRNRZRM-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.61
Rot. Bonds5

About ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate

ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate (PubChem CID 91879059) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate
PubChem CID91879059
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Nameethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(OC)c(N)c2)cc1
InChIInChI=1S/C16H17NO3S/c1-3-20-16(18)11-4-6-12(7-5-11)21-13-8-9-15(19-2)14(17)10-13/h4-10H,3,17H2,1-2H3
InChIKeyIXOSPFUZRNRZRM-UHFFFAOYSA-N
XLogP3.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate
CID 91878121
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269984
2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid
CID 91879296
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
ethyl 4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221031
ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate
CID 91878089
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
CID 91676258
ethyl 4-aminobenzoate
CID 2337
2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879209

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate?
The IUPAC name of ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate (CID 91879059) is ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate?
The canonical SMILES for ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate is CCOC(=O)c1ccc(Sc2ccc(OC)c(N)c2)cc1.
What is the InChIKey of ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate?
The InChIKey is IXOSPFUZRNRZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-3-20-16(18)11-4-6-12(7-5-11)21-13-8-9-15(19-2)14(17)10-13/h4-10H,3,17H2,1-2H3.
What are the key properties of ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate?
ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate has a molecular weight of 303.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate is sourced from PubChem (CID 91879059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).