methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate

C14H21NO4S — CID 43404526

IUPACmethyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(CSC)o1
InChIInChI=1S/C14H21NO4S/c1-18-13(16)6-4-3-5-9-15-14(17)12-8-7-11(19-12)10-20-2/h7-8H,3-6,9-10H2,1-2H3,(H,15,17)
InChIKeyYKWGHQPXODVCPR-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.61
Rot. Bonds9

About methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate

methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate (PubChem CID 43404526) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate
PubChem CID43404526
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Namemethyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(CSC)o1
InChIInChI=1S/C14H21NO4S/c1-18-13(16)6-4-3-5-9-15-14(17)12-8-7-11(19-12)10-20-2/h7-8H,3-6,9-10H2,1-2H3,(H,15,17)
InChIKeyYKWGHQPXODVCPR-UHFFFAOYSA-N
XLogP2.61
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate?
The IUPAC name of methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate (CID 43404526) is methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate is COC(=O)CCCCCNC(=O)c1ccc(CSC)o1.
What is the InChIKey of methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate?
The InChIKey is YKWGHQPXODVCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-18-13(16)6-4-3-5-9-15-14(17)12-8-7-11(19-12)10-20-2/h7-8H,3-6,9-10H2,1-2H3,(H,15,17).
What are the key properties of methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate?
methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate has a molecular weight of 299.39 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate is sourced from PubChem (CID 43404526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).