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

C27H22Cl2N4O3S2 — CID 17317898

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

5-(3-chlorophenyl)-N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17317898) has the molecular formula C27H22Cl2N4O3S2 and a molecular weight of 585.54 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 17317898
• Molecular Formula: C27H22Cl2N4O3S2
• Molecular Weight: 585.54 g/mol
• Exact Mass: 584.05
• IUPAC Name: 5-(3-chlorophenyl)-N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc(-c2cccc(Cl)c2)o1
• InChI: InChI=1S/C27H22Cl2N4O3S2/c28-18-4-1-3-17(15-18)22-8-9-23(36-22)25(34)31-27(37)30-19-6-7-21(20(29)16-19)32-10-12-33(13-11-32)26(35)24-5-2-14-38-24/h1-9,14-16H,10-13H2,(H2,30,31,34,37)
• InChIKey: CHVWYRZUQVSBMS-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-(3-chlorophenyl)-N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(3-chlorophenyl)-N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide (CID 17317898) is 5-(3-chlorophenyl)-N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(3-chlorophenyl)-N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc(-c2cccc(Cl)c2)o1.

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

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

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

5-(3-chlorophenyl)-N-[[3-chloro-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-(3-chlorophenyl)-N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17317898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).