methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate

C16H17NO3S — CID 104825676

IUPACmethyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CSc1cccc(OC)c1
InChIInChI=1S/C16H17NO3S/c1-19-12-6-4-7-13(9-12)21-10-11-5-3-8-14(17)15(11)16(18)20-2/h3-9H,10,17H2,1-2H3
InChIKeyIWZRZDSEYAFGAJ-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.36
Rot. Bonds5

About methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate

methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate (PubChem CID 104825676) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate
PubChem CID104825676
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CSc1cccc(OC)c1
InChIInChI=1S/C16H17NO3S/c1-19-12-6-4-7-13(9-12)21-10-11-5-3-8-14(17)15(11)16(18)20-2/h3-9H,10,17H2,1-2H3
InChIKeyIWZRZDSEYAFGAJ-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

2-[(3-methoxyphenyl)sulfanylmethyl]benzohydrazide
CID 63580788
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004
methyl 2-amino-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate
CID 113457458
methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 104825835
methyl 2-amino-6-[(3-chlorophenoxy)methyl]benzoate
CID 104825327
methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 38514570
2-methoxy-1-[(3-methoxyphenyl)sulfanylmethyl]-3-methylbenzene
CID 129214517
2-(2-aminophenyl)-4-[(3-methoxyphenyl)sulfanylmethyl]benzamide
CID 66894427
methyl 2-amino-6-[(3,5-difluorophenoxy)methyl]benzoate
CID 104825483
4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 107908839
methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
CID 67107573
2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline
CID 43350014

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate (CID 104825676) is methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate is COC(=O)c1c(N)cccc1CSc1cccc(OC)c1.
What is the InChIKey of methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate?
The InChIKey is IWZRZDSEYAFGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-19-12-6-4-7-13(9-12)21-10-11-5-3-8-14(17)15(11)16(18)20-2/h3-9H,10,17H2,1-2H3.
What are the key properties of methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate?
methyl 2-amino-6-[(3-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 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 104825676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).