methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate

C14H15NO3S — CID 79146730

IUPACmethyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2cccc(C)c2N)o1
InChIInChI=1S/C14H15NO3S/c1-9-4-3-5-12(13(9)15)19-8-10-6-7-11(18-10)14(16)17-2/h3-7H,8,15H2,1-2H3
InChIKeyIDVLVLOIVLBQFN-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.25
Rot. Bonds4

About methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 79146730) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
PubChem CID79146730
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Namemethyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2cccc(C)c2N)o1
InChIInChI=1S/C14H15NO3S/c1-9-4-3-5-12(13(9)15)19-8-10-6-7-11(18-10)14(16)17-2/h3-7H,8,15H2,1-2H3
InChIKeyIDVLVLOIVLBQFN-UHFFFAOYSA-N
XLogP3.25
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.25
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-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 79147491
methyl 2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzoate
CID 82975620
methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698716
5-[(2-methylphenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 63582719
methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903901
methyl 5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 7660937
methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
CID 115461023
methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
CID 115547596
5-[(2-aminophenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 63582387
methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 8699335
methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 2098683
methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
CID 112778806

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate (CID 79146730) is methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2cccc(C)c2N)o1.
What is the InChIKey of methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is IDVLVLOIVLBQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9-4-3-5-12(13(9)15)19-8-10-6-7-11(18-10)14(16)17-2/h3-7H,8,15H2,1-2H3.
What are the key properties of methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 79146730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).