2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C27H28N6O5S2 — CID 21170917

About 2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 21170917) has the molecular formula C27H28N6O5S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• PubChem CID: 21170917
• Molecular Formula: C27H28N6O5S2
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.16
• IUPAC Name: 2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
• InChI: InChI=1S/C27H28N6O5S2/c34-25(22-18-21(33(36)37)7-8-23(22)31-13-15-38-16-14-31)29-27(39)28-19-3-5-20(6-4-19)30-9-11-32(12-10-30)26(35)24-2-1-17-40-24/h1-8,17-18H,9-16H2,(H2,28,29,34,39)
• InChIKey: CFOOVFSUSLMUMQ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 120.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The IUPAC name of 2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 21170917) is 2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The canonical SMILES for 2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.

What is the InChIKey of 2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The InChIKey is CFOOVFSUSLMUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5S2/c34-25(22-18-21(33(36)37)7-8-23(22)31-13-15-38-16-14-31)29-27(39)28-19-3-5-20(6-4-19)30-9-11-32(12-10-30)26(35)24-2-1-17-40-24/h1-8,17-18H,9-16H2,(H2,28,29,34,39).

What are the key properties of 2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 580.69 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 21170917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).