5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid

C18H21NO4S — CID 119222346

IUPAC5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C(C)SCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C18H21NO4S/c1-12-16(18(21)22)9-15(23-12)10-19(3)17(20)13(2)24-11-14-7-5-4-6-8-14/h4-9,13H,10-11H2,1-3H3,(H,21,22)
InChIKeyCNDMAJNBPMUSNJ-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.57
Rot. Bonds7

About 5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222346) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222346
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C(C)SCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C18H21NO4S/c1-12-16(18(21)22)9-15(23-12)10-19(3)17(20)13(2)24-11-14-7-5-4-6-8-14/h4-9,13H,10-11H2,1-3H3,(H,21,22)
InChIKeyCNDMAJNBPMUSNJ-UHFFFAOYSA-N
XLogP3.57
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2,3-dimethylbutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222286
5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 99815298
5-[[2-(3-fluorophenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222703
2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222609
2-methyl-5-[[methyl-(2-methylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222158
2-methyl-5-[[methyl-[2-(2-methylphenyl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119222717
5-[[2-(4-fluorophenoxy)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221714
5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222476
2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide
CID 55773778
5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222237
5-[[[2-(3-fluorophenyl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222738
2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 43570316

Frequently Asked Questions

What is the IUPAC name of 5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222346) is 5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)C(C)SCc2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is CNDMAJNBPMUSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-16(18(21)22)9-15(23-12)10-19(3)17(20)13(2)24-11-14-7-5-4-6-8-14/h4-9,13H,10-11H2,1-3H3,(H,21,22).
What are the key properties of 5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).