methyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate

C18H21NO4S — CID 34482863

IUPACmethyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)CSc2ccc(C)cc2)oc1C
InChIInChI=1S/C18H21NO4S/c1-12-5-7-15(8-6-12)24-11-17(20)19(3)10-14-9-16(13(2)23-14)18(21)22-4/h5-9H,10-11H2,1-4H3
InChIKeyVLQZACYDTXKYPI-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.43
Rot. Bonds6

About methyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate

methyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate (PubChem CID 34482863) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate
PubChem CID34482863
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)CSc2ccc(C)cc2)oc1C
InChIInChI=1S/C18H21NO4S/c1-12-5-7-15(8-6-12)24-11-17(20)19(3)10-14-9-16(13(2)23-14)18(21)22-4/h5-9H,10-11H2,1-4H3
InChIKeyVLQZACYDTXKYPI-UHFFFAOYSA-N
XLogP3.43
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-3-carboxylate
CID 78790048
methyl 2-methyl-5-[[methyl-[2-[(3-methylbenzoyl)amino]acetyl]amino]methyl]furan-3-carboxylate
CID 31712108
methyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 134016310
methyl 5-[[(2,5-dimethylfuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34484533
methyl 5-[[[2-(4-acetamidophenyl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34483785
methyl 2-methyl-5-[[methyl-[2-[(2-methylbenzoyl)amino]acetyl]amino]methyl]furan-3-carboxylate
CID 55462508
methyl 2-methyl-5-[[methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]furan-3-carboxylate
CID 30040389
methyl 2-methyl-5-[[methyl-(2,4,5-trimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate
CID 34484891
methyl 2-methyl-5-[[methyl(2-methylbutanoyl)amino]methyl]furan-3-carboxylate
CID 134037285
methyl 5-[[(2-fluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 31711214
methyl 5-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34485199
methyl 2-methyl-5-[[methyl-[3-(4-oxocinnolin-1-yl)propanoyl]amino]methyl]furan-3-carboxylate
CID 134016311

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate (CID 34482863) is methyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)CSc2ccc(C)cc2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate?
The InChIKey is VLQZACYDTXKYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-5-7-15(8-6-12)24-11-17(20)19(3)10-14-9-16(13(2)23-14)18(21)22-4/h5-9H,10-11H2,1-4H3.
What are the key properties of methyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate?
methyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 34482863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).