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

C15H17NO3S — CID 79143155

IUPACmethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CSc2cc(C)ccc2N)cc1C
InChIInChI=1S/C15H17NO3S/c1-9-4-5-12(16)13(6-9)20-8-11-7-10(2)14(19-11)15(17)18-3/h4-7H,8,16H2,1-3H3
InChIKeyXHVHLYNXHAQCFU-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.56
Rot. Bonds4

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

methyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate (PubChem CID 79143155) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
PubChem CID79143155
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Namemethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CSc2cc(C)ccc2N)cc1C
InChIInChI=1S/C15H17NO3S/c1-9-4-5-12(16)13(6-9)20-8-11-7-10(2)14(19-11)15(17)18-3/h4-7H,8,16H2,1-3H3
InChIKeyXHVHLYNXHAQCFU-UHFFFAOYSA-N
XLogP3.56
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.56
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 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79528501
methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79512980
methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79836506
(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid
CID 61141253
2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid
CID 105352993
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 79143948
5-[(2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carbohydrazide
CID 63581648
methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 66149831
2-(2-amino-5-methylphenyl)sulfanylacetamide
CID 79142056
methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate
CID 82796512
methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 34547898
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate (CID 79143155) is methyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc(CSc2cc(C)ccc2N)cc1C.
What is the InChIKey of methyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
The InChIKey is XHVHLYNXHAQCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-9-4-5-12(16)13(6-9)20-8-11-7-10(2)14(19-11)15(17)18-3/h4-7H,8,16H2,1-3H3.
What are the key properties of methyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
methyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 3.56, 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-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 79143155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).