methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate

C16H17NO4S — CID 167770282

IUPACmethyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(NC(=O)c2ccc(C)o2)c1
InChIInChI=1S/C16H17NO4S/c1-11-6-7-14(21-11)16(19)17-13-5-3-4-12(8-13)9-22-10-15(18)20-2/h3-8H,9-10H2,1-2H3,(H,17,19)
InChIKeyJZAKBRGMABMKNG-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.25
Rot. Bonds6

About methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate

methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate (PubChem CID 167770282) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate
PubChem CID167770282
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namemethyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(NC(=O)c2ccc(C)o2)c1
InChIInChI=1S/C16H17NO4S/c1-11-6-7-14(21-11)16(19)17-13-5-3-4-12(8-13)9-22-10-15(18)20-2/h3-8H,9-10H2,1-2H3,(H,17,19)
InChIKeyJZAKBRGMABMKNG-UHFFFAOYSA-N
XLogP3.25
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(aminomethyl)phenyl]-5-methylfuran-2-carboxamide
CID 28776681
methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119775526
methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119318856
methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931267
5-methyl-N-(3-propoxyphenyl)furan-2-carboxamide
CID 2260679
methyl 2-[3-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]phenyl]acetate
CID 59654703
methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate
CID 119775567
methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate
CID 119775531
methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate
CID 138046051
N-(3,4-dimethylphenyl)-5-methylfuran-2-carboxamide
CID 844275
N-(3-cyclopentyloxyphenyl)-5-methylfuran-2-carboxamide
CID 690631
4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079391

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate (CID 167770282) is methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate is COC(=O)CSCc1cccc(NC(=O)c2ccc(C)o2)c1.
What is the InChIKey of methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate?
The InChIKey is JZAKBRGMABMKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11-6-7-14(21-11)16(19)17-13-5-3-4-12(8-13)9-22-10-15(18)20-2/h3-8H,9-10H2,1-2H3,(H,17,19).
What are the key properties of methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate?
methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate has a molecular weight of 319.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 167770282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).