3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid

C13H11NO4S — CID 77033663

IUPAC3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNC(=O)c2ccco2)s1
InChIInChI=1S/C13H11NO4S/c15-12(16)6-5-9-3-4-10(19-9)8-14-13(17)11-2-1-7-18-11/h1-7H,8H2,(H,14,17)(H,15,16)
InChIKeyQVXGCEXQUGAVOY-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.37
Rot. Bonds5

About 3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77033663) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77033663
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNC(=O)c2ccco2)s1
InChIInChI=1S/C13H11NO4S/c15-12(16)6-5-9-3-4-10(19-9)8-14-13(17)11-2-1-7-18-11/h1-7H,8H2,(H,14,17)(H,15,16)
InChIKeyQVXGCEXQUGAVOY-UHFFFAOYSA-N
XLogP2.37
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.37
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

(E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 106689553
3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 76907200
(E)-3-[5-[[(2-methylpyridine-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 106754090
3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033470
3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77113491
3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033427
3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77034071
N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]furan-2-carboxamide
CID 53156179
(E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 103211927
N-[10-(furan-2-carbonylamino)decyl]furan-2-carboxamide
CID 3147438
(E)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-3-phenylprop-2-enamide
CID 90612120
3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033836

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid (CID 77033663) is 3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CNC(=O)c2ccco2)s1.
What is the InChIKey of 3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is QVXGCEXQUGAVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c15-12(16)6-5-9-3-4-10(19-9)8-14-13(17)11-2-1-7-18-11/h1-7H,8H2,(H,14,17)(H,15,16).
What are the key properties of 3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 277.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77033663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).