2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid

C12H13NO3S — CID 138003631

IUPAC2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
SMILESCN(Cc1ccco1)C(C(=O)O)c1ccsc1
InChIInChI=1S/C12H13NO3S/c1-13(7-10-3-2-5-16-10)11(12(14)15)9-4-6-17-8-9/h2-6,8,11H,7H2,1H3,(H,14,15)
InChIKeyOWNJJABJBXDFAU-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.60
Rot. Bonds5

About 2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid

2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid (PubChem CID 138003631) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
PubChem CID138003631
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
SMILESCN(Cc1ccco1)C(C(=O)O)c1ccsc1
InChIInChI=1S/C12H13NO3S/c1-13(7-10-3-2-5-16-10)11(12(14)15)9-4-6-17-8-9/h2-6,8,11H,7H2,1H3,(H,14,15)
InChIKeyOWNJJABJBXDFAU-UHFFFAOYSA-N
XLogP2.60
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[furan-2-ylmethyl(methyl)amino]butanoic acid
CID 43809005
(2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid
CID 97202360
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
CID 164631193
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-thiophen-3-ylacetic acid
CID 136550413
(2R)-2-[furan-2-ylmethyl(methyl)amino]-2-[4-(morpholine-4-carbonylamino)phenyl]acetic acid
CID 97206185
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetic acid
CID 43526412
2-(furan-2-yl)-N-methyl-1-thiophen-3-ylethanamine
CID 83175693
2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide
CID 84749380
N-(furan-2-ylmethyl)-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanamide
CID 106434972
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-phenylacetic acid
CID 61426935
N-benzyl-N-(furan-2-ylmethyl)-3-thiophen-3-ylpropanamide
CID 134013428
(2R)-2-(3-hydroxyphenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetic acid
CID 97203516

Frequently Asked Questions

What is the IUPAC name of 2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid?
The IUPAC name of 2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid (CID 138003631) is 2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid.
What is the SMILES notation for 2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid?
The canonical SMILES for 2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid is CN(Cc1ccco1)C(C(=O)O)c1ccsc1.
What is the InChIKey of 2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid?
The InChIKey is OWNJJABJBXDFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-13(7-10-3-2-5-16-10)11(12(14)15)9-4-6-17-8-9/h2-6,8,11H,7H2,1H3,(H,14,15).
What are the key properties of 2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid?
2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid has a molecular weight of 251.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 138003631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).