N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide

C26H20ClN3O3S2 — CID 21167590

About N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide

N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide (PubChem CID 21167590) has the molecular formula C26H20ClN3O3S2 and a molecular weight of 522.05 g/mol. Its IUPAC name is N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide
• PubChem CID: 21167590
• Molecular Formula: C26H20ClN3O3S2
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.06
• IUPAC Name: N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cccc(NC(=O)c4cccs4)c3)o2)cc1Cl
• InChI: InChI=1S/C26H20ClN3O3S2/c1-16-7-8-17(14-21(16)27)22-11-9-20(33-22)10-12-24(31)30-26(34)29-19-5-2-4-18(15-19)28-25(32)23-6-3-13-35-23/h2-15H,1H3,(H,28,32)(H2,29,30,31,34)/b12-10+
• InChIKey: WEAGHYKTDCUIEX-ZRDIBKRKSA-N
• XLogP: 6.75
• TPSA: 83.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	6.75
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-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide (CID 21167590) is N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide is Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cccc(NC(=O)c4cccs4)c3)o2)cc1Cl.

What is the InChIKey of N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide?

The InChIKey is WEAGHYKTDCUIEX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H20ClN3O3S2/c1-16-7-8-17(14-21(16)27)22-11-9-20(33-22)10-12-24(31)30-26(34)29-19-5-2-4-18(15-19)28-25(32)23-6-3-13-35-23/h2-15H,1H3,(H,28,32)(H2,29,30,31,34)/b12-10+.

What are the key properties of N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide?

N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide has a molecular weight of 522.05 g/mol, XLogP of 6.75, 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-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 21167590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).