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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Related Compounds

methyl 6-[(5-methylfuran-2-carbonyl)amino]hexanoate
CID 43404643
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 103800603
N-[2-(5-methylfuran-2-yl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 90652745
methyl 6-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]hexanoate
CID 134014900
methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate
CID 113219425
N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60637044
4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid
CID 65283970
N-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 91796962
5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide
CID 64548096
methyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate
CID 82110491
N-methoxy-N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60644798
methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate
CID 134014872

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).