methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate

C16H17NO3S — CID 79827002

IUPACmethyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2ccc(N)cc2OC)c1
InChIInChI=1S/C16H17NO3S/c1-19-14-9-13(17)6-7-15(14)21-10-11-4-3-5-12(8-11)16(18)20-2/h3-9H,10,17H2,1-2H3
InChIKeyZLINTWSMIFMHOI-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.36
Rot. Bonds5

About methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate

methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate (PubChem CID 79827002) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
PubChem CID79827002
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2ccc(N)cc2OC)c1
InChIInChI=1S/C16H17NO3S/c1-19-14-9-13(17)6-7-15(14)21-10-11-4-3-5-12(8-11)16(18)20-2/h3-9H,10,17H2,1-2H3
InChIKeyZLINTWSMIFMHOI-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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

methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate
CID 79133291
4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822256
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate
CID 79143786
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461036
methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79836506
methyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate
CID 8775923
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate
CID 32964826
methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 8564349
methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
CID 69486449
methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate
CID 8775400

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate (CID 79827002) is methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2ccc(N)cc2OC)c1.
What is the InChIKey of methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate?
The InChIKey is ZLINTWSMIFMHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-19-14-9-13(17)6-7-15(14)21-10-11-4-3-5-12(8-11)16(18)20-2/h3-9H,10,17H2,1-2H3.
What are the key properties of methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate?
methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate has a molecular weight of 303.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 79827002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).