N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C27H20N2O4S — CID 22787878

About N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 22787878) has the molecular formula C27H20N2O4S and a molecular weight of 468.53 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22787878
• Molecular Formula: C27H20N2O4S
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.11
• IUPAC Name: N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)/C=C/c2ccco2)cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1
• InChI: InChI=1S/C27H20N2O4S/c30-25(15-14-22-8-4-16-33-22)19-10-12-21(13-11-19)28-27(32)24(18-23-9-5-17-34-23)29-26(31)20-6-2-1-3-7-20/h1-18H,(H,28,32)(H,29,31)/b15-14+,24-18-
• InChIKey: VBONKBILGWNERA-JUXXPISJSA-N
• XLogP: 5.65
• TPSA: 88.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.53
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 22787878) is N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2ccco2)cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is VBONKBILGWNERA-JUXXPISJSA-N. The full InChI is InChI=1S/C27H20N2O4S/c30-25(15-14-22-8-4-16-33-22)19-10-12-21(13-11-19)28-27(32)24(18-23-9-5-17-34-23)29-26(31)20-6-2-1-3-7-20/h1-18H,(H,28,32)(H,29,31)/b15-14+,24-18-.

What are the key properties of N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 468.53 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).