methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate

C15H17NO4S — CID 79836506

IUPACmethyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CSc2ccc(N)cc2OC)cc1C
InChIInChI=1S/C15H17NO4S/c1-9-6-11(20-14(9)15(17)19-3)8-21-13-5-4-10(16)7-12(13)18-2/h4-7H,8,16H2,1-3H3
InChIKeyCAJPXWHJEJZEOI-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.26
Rot. Bonds5

About methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate

methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate (PubChem CID 79836506) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
PubChem CID79836506
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Namemethyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CSc2ccc(N)cc2OC)cc1C
InChIInChI=1S/C15H17NO4S/c1-9-6-11(20-14(9)15(17)19-3)8-21-13-5-4-10(16)7-12(13)18-2/h4-7H,8,16H2,1-3H3
InChIKeyCAJPXWHJEJZEOI-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-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79512980
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
5-[(2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carbohydrazide
CID 63581648
methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
CID 79827002
(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid
CID 61141253
3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79830804
2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461036
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80729994
3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 79822864
2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid
CID 105352993
methyl 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43305184

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate (CID 79836506) is methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc(CSc2ccc(N)cc2OC)cc1C.
What is the InChIKey of methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
The InChIKey is CAJPXWHJEJZEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-9-6-11(20-14(9)15(17)19-3)8-21-13-5-4-10(16)7-12(13)18-2/h4-7H,8,16H2,1-3H3.
What are the key properties of methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
methyl 5-[(4-amino-2-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-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 79836506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).