methyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate

C13H13NO3S — CID 2796361

IUPACmethyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccccc2N)o1
InChIInChI=1S/C13H13NO3S/c1-16-13(15)11-7-6-9(17-11)8-18-12-5-3-2-4-10(12)14/h2-7H,8,14H2,1H3
InChIKeyXSDBKYKDKLQXGY-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.94
Rot. Bonds4

About methyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 2796361) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate
PubChem CID2796361
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Namemethyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccccc2N)o1
InChIInChI=1S/C13H13NO3S/c1-16-13(15)11-7-6-9(17-11)8-18-12-5-3-2-4-10(12)14/h2-7H,8,14H2,1H3
InChIKeyXSDBKYKDKLQXGY-UHFFFAOYSA-N
XLogP2.94
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate (CID 2796361) is methyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2ccccc2N)o1.
What is the InChIKey of methyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is XSDBKYKDKLQXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-16-13(15)11-7-6-9(17-11)8-18-12-5-3-2-4-10(12)14/h2-7H,8,14H2,1H3.
What are the key properties of methyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-aminophenyl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2796361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).