3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide

C28H22N4O4S2 — CID 3789012

About 3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide

3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 3789012) has the molecular formula C28H22N4O4S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 3789012
• Molecular Formula: C28H22N4O4S2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.11
• IUPAC Name: 3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccco1)NC(=S)Nc1ccc(-c2ccc(NC(=S)NC(=O)C=Cc3ccco3)cc2)cc1
• InChI: InChI=1S/C28H22N4O4S2/c33-25(15-13-23-3-1-17-35-23)31-27(37)29-21-9-5-19(6-10-21)20-7-11-22(12-8-20)30-28(38)32-26(34)16-14-24-4-2-18-36-24/h1-18H,(H2,29,31,33,37)(H2,30,32,34,38)
• InChIKey: NAZRHVDEFNYCNN-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 108.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of 3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide (CID 3789012) is 3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for 3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide?

The canonical SMILES for 3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide is O=C(C=Cc1ccco1)NC(=S)Nc1ccc(-c2ccc(NC(=S)NC(=O)C=Cc3ccco3)cc2)cc1.

What is the InChIKey of 3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide?

The InChIKey is NAZRHVDEFNYCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4S2/c33-25(15-13-23-3-1-17-35-23)31-27(37)29-21-9-5-19(6-10-21)20-7-11-22(12-8-20)30-28(38)32-26(34)16-14-24-4-2-18-36-24/h1-18H,(H2,29,31,33,37)(H2,30,32,34,38).

What are the key properties of 3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide?

3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 542.64 g/mol, XLogP of 5.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3789012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).