methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate

C15H15NO4S — CID 112780982

IUPACmethyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSCc1ccco1
InChIInChI=1S/C15H15NO4S/c1-19-15(18)12-6-2-3-7-13(12)16-14(17)10-21-9-11-5-4-8-20-11/h2-8H,9-10H2,1H3,(H,16,17)
InChIKeyLIJMTYSBFPXEKH-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.94
Rot. Bonds6

About methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate

methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate (PubChem CID 112780982) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate
PubChem CID112780982
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Namemethyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSCc1ccco1
InChIInChI=1S/C15H15NO4S/c1-19-15(18)12-6-2-3-7-13(12)16-14(17)10-21-9-11-5-4-8-20-11/h2-8H,9-10H2,1H3,(H,16,17)
InChIKeyLIJMTYSBFPXEKH-UHFFFAOYSA-N
XLogP2.94
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzamide
CID 78812700
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 875754
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
methyl N-[2-(furan-2-ylmethylsulfanyl)acetyl]carbamate
CID 67704889
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43431236
N-[2-(cyanomethylsulfanyl)phenyl]-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780898
N-(2,5-difluorophenyl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780738
2-(furan-2-ylmethylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 112781003
2-(furan-2-ylmethylsulfanyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 112781013
N-(cyanomethyl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 56794182
N-(4-bromophenyl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 4279150
N-[2,6-di(propan-2-yl)phenyl]-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780802

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate (CID 112780982) is methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSCc1ccco1.
What is the InChIKey of methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate?
The InChIKey is LIJMTYSBFPXEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-19-15(18)12-6-2-3-7-13(12)16-14(17)10-21-9-11-5-4-8-20-11/h2-8H,9-10H2,1H3,(H,16,17).
What are the key properties of methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate?
methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate has a molecular weight of 305.36 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 112780982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).