methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate

C14H15NO3S — CID 43302927

IUPACmethyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1ccc(N)cc1C
InChIInChI=1S/C14H15NO3S/c1-9-7-10(15)3-4-13(9)19-8-12-11(5-6-18-12)14(16)17-2/h3-7H,8,15H2,1-2H3
InChIKeyQYJJCZVOVZOYEK-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.25
Rot. Bonds4

About methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate

methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate (PubChem CID 43302927) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate
PubChem CID43302927
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Namemethyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1ccc(N)cc1C
InChIInChI=1S/C14H15NO3S/c1-9-7-10(15)3-4-13(9)19-8-12-11(5-6-18-12)14(16)17-2/h3-7H,8,15H2,1-2H3
InChIKeyQYJJCZVOVZOYEK-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

ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate
CID 82841021
methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 43213432
methyl 2-(1-aminopropan-2-ylsulfanylmethyl)furan-3-carboxylate
CID 66217884
methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 69457914
2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 79134512
methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
CID 24620958
methyl 2-[(3-aminophenoxy)methyl]furan-3-carboxylate
CID 54909153
methyl 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43305184
2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
CID 43244832
(3-methoxycarbonylfuran-2-yl)methylazanium
CID 7022982
3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid
CID 43093018
methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790832

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate (CID 43302927) is methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate is COC(=O)c1ccoc1CSc1ccc(N)cc1C.
What is the InChIKey of methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate?
The InChIKey is QYJJCZVOVZOYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9-7-10(15)3-4-13(9)19-8-12-11(5-6-18-12)14(16)17-2/h3-7H,8,15H2,1-2H3.
What are the key properties of methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate?
methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-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 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 43302927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).