4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid

C19H15NO4S — CID 58191486

IUPAC4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(NC(=O)/C=C/c3ccco3)c2C(=O)O)cc1
InChIInChI=1S/C19H15NO4S/c1-12-4-6-13(7-5-12)18-17(19(22)23)15(11-25-18)20-16(21)9-8-14-3-2-10-24-14/h2-11H,1H3,(H,20,21)(H,22,23)/b9-8+
InChIKeyFZEUATGMIAVIMV-CMDGGOBGSA-N
MW353.40 g/mol
LogP4.67
Rot. Bonds5

About 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid

4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 58191486) has the molecular formula C19H15NO4S and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid
PubChem CID58191486
Molecular FormulaC19H15NO4S
Molecular Weight353.40 g/mol
Exact Mass353.07
IUPAC Name4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(NC(=O)/C=C/c3ccco3)c2C(=O)O)cc1
InChIInChI=1S/C19H15NO4S/c1-12-4-6-13(7-5-12)18-17(19(22)23)15(11-25-18)20-16(21)9-8-14-3-2-10-24-14/h2-11H,1H3,(H,20,21)(H,22,23)/b9-8+
InChIKeyFZEUATGMIAVIMV-CMDGGOBGSA-N
XLogP4.67
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.67
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-(furan-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3663869
(E)-3-(furan-2-yl)-N-[2-(4-methylanilino)phenyl]prop-2-enamide
CID 108744999
(E)-3-(furan-2-yl)-N-[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]naphthalen-1-yl]prop-2-enamide
CID 1326165
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
2-(4-methylphenyl)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191222
3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
CID 1299086
N'-[3-(furan-2-yl)prop-2-enoyl]-4-methylbenzohydrazide
CID 5254255
3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 963854
3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid
CID 76988155
2-(4-chlorophenyl)-4-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 58191544
(E)-N-(5-fluoro-2-methylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 2683689
(E)-3-(furan-2-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 801873

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid (CID 58191486) is 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2scc(NC(=O)/C=C/c3ccco3)c2C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid?
The InChIKey is FZEUATGMIAVIMV-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H15NO4S/c1-12-4-6-13(7-5-12)18-17(19(22)23)15(11-25-18)20-16(21)9-8-14-3-2-10-24-14/h2-11H,1H3,(H,20,21)(H,22,23)/b9-8+.
What are the key properties of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid?
4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).