5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid

C13H15NO3S — CID 63317250

IUPAC5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid
SMILESCC(Cc1ccsc1)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C13H15NO3S/c1-9(6-10-4-5-18-8-10)14-7-11-2-3-12(17-11)13(15)16/h2-5,8-9,14H,6-7H2,1H3,(H,15,16)
InChIKeyKYKVXXMHRWWALR-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.76
Rot. Bonds6

About 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid

5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 63317250) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid
PubChem CID63317250
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid
SMILESCC(Cc1ccsc1)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C13H15NO3S/c1-9(6-10-4-5-18-8-10)14-7-11-2-3-12(17-11)13(15)16/h2-5,8-9,14H,6-7H2,1H3,(H,15,16)
InChIKeyKYKVXXMHRWWALR-UHFFFAOYSA-N
XLogP2.76
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-hydroxy-2-thiophen-3-ylethyl)furan-2-carboxylic acid
CID 106947312
5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid
CID 63317201
methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate
CID 61473251
5-[(thiophen-3-ylamino)methyl]furan-2-carboxylic acid
CID 66350799
methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate
CID 104586048
5-[(1-morpholin-4-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 63317091
2,2-dimethyl-3-(1-thiophen-3-ylpropan-2-ylamino)propanoic acid
CID 79623332
5-[methyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]furan-2-carboxylic acid
CID 154751955
1-thiophen-3-yl-N-(thiophen-2-ylmethyl)propan-2-amine
CID 61222092
5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 114414880
N-[(3,4-dimethylphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61223934
5-[1-[methyl(thiophen-3-ylmethyl)amino]ethyl]furan-2-carboxylic acid
CID 79084704

Frequently Asked Questions

What is the IUPAC name of 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid (CID 63317250) is 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid is CC(Cc1ccsc1)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is KYKVXXMHRWWALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-9(6-10-4-5-18-8-10)14-7-11-2-3-12(17-11)13(15)16/h2-5,8-9,14H,6-7H2,1H3,(H,15,16).
What are the key properties of 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid?
5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63317250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).