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

C18H13NO4S — CID 742170

IUPAC2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccco1)Nc1scc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C18H13NO4S/c20-15(9-8-13-7-4-10-23-13)19-17-16(18(21)22)14(11-24-17)12-5-2-1-3-6-12/h1-11H,(H,19,20)(H,21,22)/b9-8+
InChIKeyWWJDTCKZONJWRU-CMDGGOBGSA-N
MW339.37 g/mol
LogP4.36
Rot. Bonds5

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

2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid (PubChem CID 742170) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid
PubChem CID742170
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccco1)Nc1scc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C18H13NO4S/c20-15(9-8-13-7-4-10-23-13)19-17-16(18(21)22)14(11-24-17)12-5-2-1-3-6-12/h1-11H,(H,19,20)(H,21,22)/b9-8+
InChIKeyWWJDTCKZONJWRU-CMDGGOBGSA-N
XLogP4.36
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid (CID 742170) is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid is O=C(/C=C/c1ccco1)Nc1scc(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid?
The InChIKey is WWJDTCKZONJWRU-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H13NO4S/c20-15(9-8-13-7-4-10-23-13)19-17-16(18(21)22)14(11-24-17)12-5-2-1-3-6-12/h1-11H,(H,19,20)(H,21,22)/b9-8+.
What are the key properties of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid?
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid has a molecular weight of 339.37 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 742170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).