3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C15H15NO4S — CID 77033763

IUPAC3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NCc2cc(C=CC(=O)O)cs2)c(C)o1
InChIInChI=1S/C15H15NO4S/c1-9-5-13(10(2)20-9)15(19)16-7-12-6-11(8-21-12)3-4-14(17)18/h3-6,8H,7H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyVKYPPZPCYHBHIC-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.99
Rot. Bonds5

About 3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77033763) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77033763
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NCc2cc(C=CC(=O)O)cs2)c(C)o1
InChIInChI=1S/C15H15NO4S/c1-9-5-13(10(2)20-9)15(19)16-7-12-6-11(8-21-12)3-4-14(17)18/h3-6,8H,7H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyVKYPPZPCYHBHIC-UHFFFAOYSA-N
XLogP2.99
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[[(5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033956
(E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107965531
3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033590
3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033621
3-[5-[(4-methylpentanoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033893
3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033765
3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77059672
(E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 104639583
2,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]furan-3-carboxamide
CID 32986981
3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 79159049
4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 844983
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918697

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 77033763) is 3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is Cc1cc(C(=O)NCc2cc(C=CC(=O)O)cs2)c(C)o1.
What is the InChIKey of 3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is VKYPPZPCYHBHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-9-5-13(10(2)20-9)15(19)16-7-12-6-11(8-21-12)3-4-14(17)18/h3-6,8H,7H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77033763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).