2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid

C12H13NO3S — CID 103249719

IUPAC2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid
SMILESCC(NCc1occc1C(=O)O)c1ccsc1
InChIInChI=1S/C12H13NO3S/c1-8(9-3-5-17-7-9)13-6-11-10(12(14)15)2-4-16-11/h2-5,7-8,13H,6H2,1H3,(H,14,15)
InChIKeyRMXWDWQCHUPKDZ-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.89
Rot. Bonds5

About 2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid

2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid (PubChem CID 103249719) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid
PubChem CID103249719
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid
SMILESCC(NCc1occc1C(=O)O)c1ccsc1
InChIInChI=1S/C12H13NO3S/c1-8(9-3-5-17-7-9)13-6-11-10(12(14)15)2-4-16-11/h2-5,7-8,13H,6H2,1H3,(H,14,15)
InChIKeyRMXWDWQCHUPKDZ-UHFFFAOYSA-N
XLogP2.89
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257184
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259172
2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259212
2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103258081
2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 103243980
2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid
CID 114198700
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103265787
2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid
CID 103262470
2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 103233958
3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103249708
2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103237953
2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid
CID 103265984

Frequently Asked Questions

What is the IUPAC name of 2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid (CID 103249719) is 2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid is CC(NCc1occc1C(=O)O)c1ccsc1.
What is the InChIKey of 2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid?
The InChIKey is RMXWDWQCHUPKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-8(9-3-5-17-7-9)13-6-11-10(12(14)15)2-4-16-11/h2-5,7-8,13H,6H2,1H3,(H,14,15).
What are the key properties of 2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid?
2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103249719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).