methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate

C15H17NO4S — CID 79512980

IUPACmethyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CSc2cc(OC)ccc2N)cc1C
InChIInChI=1S/C15H17NO4S/c1-9-6-11(20-14(9)15(17)19-3)8-21-13-7-10(18-2)4-5-12(13)16/h4-7H,8,16H2,1-3H3
InChIKeyFZVPTFDRTYAUMZ-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.26
Rot. Bonds5

About methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate

methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate (PubChem CID 79512980) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
PubChem CID79512980
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Namemethyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CSc2cc(OC)ccc2N)cc1C
InChIInChI=1S/C15H17NO4S/c1-9-6-11(20-14(9)15(17)19-3)8-21-13-7-10(18-2)4-5-12(13)16/h4-7H,8,16H2,1-3H3
InChIKeyFZVPTFDRTYAUMZ-UHFFFAOYSA-N
XLogP3.26
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79143155
methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79528501
methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79836506
5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 79511165
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79511384
(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid
CID 61141253
methyl 5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 112818634
5-[(2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carbohydrazide
CID 63581648
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731350
2-(2-amino-5-methoxyphenyl)sulfanyl-N-methylacetamide
CID 79519027
hydrazinyl 3-(2-amino-5-methoxyphenyl)sulfanylpropanoate
CID 79511407
2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline
CID 79518676

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate (CID 79512980) is methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc(CSc2cc(OC)ccc2N)cc1C.
What is the InChIKey of methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
The InChIKey is FZVPTFDRTYAUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-9-6-11(20-14(9)15(17)19-3)8-21-13-7-10(18-2)4-5-12(13)16/h4-7H,8,16H2,1-3H3.
What are the key properties of methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 79512980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).