5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid

C15H15NO4S — CID 79993972

IUPAC5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid
SMILESO=C(CSCc1ccccc1)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C15H15NO4S/c17-14(10-21-9-11-4-2-1-3-5-11)16-8-12-6-7-13(20-12)15(18)19/h1-7H,8-10H2,(H,16,17)(H,18,19)
InChIKeyVNLXVFUURFDNSD-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.53
Rot. Bonds7

About 5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid

5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 79993972) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid
PubChem CID79993972
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid
SMILESO=C(CSCc1ccccc1)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C15H15NO4S/c17-14(10-21-9-11-4-2-1-3-5-11)16-8-12-6-7-13(20-12)15(18)19/h1-7H,8-10H2,(H,16,17)(H,18,19)
InChIKeyVNLXVFUURFDNSD-UHFFFAOYSA-N
XLogP2.53
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
5-[[[2-(3-fluorophenyl)acetyl]amino]methyl]furan-2-carboxylic acid
CID 84586226
5-[[[2-(3-methylphenyl)acetyl]amino]methyl]furan-2-carboxylic acid
CID 75356368
5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
CID 119245936
2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 114182024
3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804307
5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
CID 119246211
5-[[[2-(9-methylcarbazol-3-yl)acetyl]amino]methyl]furan-2-carboxylic acid
CID 90652793
5-[[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]methyl]furan-2-carboxylic acid
CID 120527270
5-[[[2-(4-phenylcyclohexyl)acetyl]amino]methyl]furan-2-carboxylic acid
CID 119246162
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78760684

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid (CID 79993972) is 5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid is O=C(CSCc1ccccc1)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is VNLXVFUURFDNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c17-14(10-21-9-11-4-2-1-3-5-11)16-8-12-6-7-13(20-12)15(18)19/h1-7H,8-10H2,(H,16,17)(H,18,19).
What are the key properties of 5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid?
5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 79993972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).