N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

C29H19Cl2N3O4S — CID 17315804

About N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 17315804) has the molecular formula C29H19Cl2N3O4S and a molecular weight of 576.46 g/mol. Its IUPAC name is N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
• PubChem CID: 17315804
• Molecular Formula: C29H19Cl2N3O4S
• Molecular Weight: 576.46 g/mol
• Exact Mass: 575.05
• IUPAC Name: N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
• SMILES: O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1
• InChI: InChI=1S/C29H19Cl2N3O4S/c30-19-12-18(13-20(31)15-19)25-10-8-23(37-25)9-11-27(35)34-29(39)33-22-6-3-5-21(16-22)32-28(36)26-14-17-4-1-2-7-24(17)38-26/h1-16H,(H,32,36)(H2,33,34,35,39)/b11-9+
• InChIKey: WJQXUDXMNXMMTI-PKNBQFBNSA-N
• XLogP: 7.78
• TPSA: 96.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.46
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (CID 17315804) is N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1.

What is the InChIKey of N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?

The InChIKey is WJQXUDXMNXMMTI-PKNBQFBNSA-N. The full InChI is InChI=1S/C29H19Cl2N3O4S/c30-19-12-18(13-20(31)15-19)25-10-8-23(37-25)9-11-27(35)34-29(39)33-22-6-3-5-21(16-22)32-28(36)26-14-17-4-1-2-7-24(17)38-26/h1-16H,(H,32,36)(H2,33,34,35,39)/b11-9+.

What are the key properties of N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?

N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 576.46 g/mol, XLogP of 7.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17315804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).