5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide

C27H22Cl2N4O3S2 — CID 1396312

About 5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide

5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 1396312) has the molecular formula C27H22Cl2N4O3S2 and a molecular weight of 585.54 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 1396312
• Molecular Formula: C27H22Cl2N4O3S2
• Molecular Weight: 585.54 g/mol
• Exact Mass: 584.05
• IUPAC Name: 5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1
• InChI: InChI=1S/C27H22Cl2N4O3S2/c28-20-4-1-3-19(24(20)29)21-10-11-22(36-21)25(34)31-27(37)30-17-6-8-18(9-7-17)32-12-14-33(15-13-32)26(35)23-5-2-16-38-23/h1-11,16H,12-15H2,(H2,30,31,34,37)
• InChIKey: BFMRXFUKNRYAGP-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.54
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide (CID 1396312) is 5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide.

What is the SMILES notation for 5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide?

The canonical SMILES for 5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1.

What is the InChIKey of 5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide?

The InChIKey is BFMRXFUKNRYAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O3S2/c28-20-4-1-3-19(24(20)29)21-10-11-22(36-21)25(34)31-27(37)30-17-6-8-18(9-7-17)32-12-14-33(15-13-32)26(35)23-5-2-16-38-23/h1-11,16H,12-15H2,(H2,30,31,34,37).

What are the key properties of 5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide?

5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 585.54 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 1396312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).