4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide

C31H29F2N7O6S2 — CID 59784119

About 4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide

4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide (PubChem CID 59784119) has the molecular formula C31H29F2N7O6S2 and a molecular weight of 697.75 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide
• PubChem CID: 59784119
• Molecular Formula: C31H29F2N7O6S2
• Molecular Weight: 697.75 g/mol
• Exact Mass: 697.16
• IUPAC Name: 4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide
• SMILES: COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(OC(F)F)cc6)cc5)CC4)c3c2cc1OC
• InChI: InChI=1S/C31H29F2N7O6S2/c1-44-24-15-22-23(16-25(24)45-2)37-27-26(22)28(35-17-34-27)39-11-13-40(14-12-39)31(47)36-19-5-9-21(10-6-19)48(42,43)38-29(41)18-3-7-20(8-4-18)46-30(32)33/h3-10,15-17,30H,11-14H2,1-2H3,(H,36,47)(H,38,41)(H,34,35,37)
• InChIKey: LGELYVNSJFIUAE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 151.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.75
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide?

The IUPAC name of 4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide (CID 59784119) is 4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide?

The canonical SMILES for 4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide is COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(OC(F)F)cc6)cc5)CC4)c3c2cc1OC.

What is the InChIKey of 4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide?

The InChIKey is LGELYVNSJFIUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O6S2/c1-44-24-15-22-23(16-25(24)45-2)37-27-26(22)28(35-17-34-27)39-11-13-40(14-12-39)31(47)36-19-5-9-21(10-6-19)48(42,43)38-29(41)18-3-7-20(8-4-18)46-30(32)33/h3-10,15-17,30H,11-14H2,1-2H3,(H,36,47)(H,38,41)(H,34,35,37).

What are the key properties of 4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide?

4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide has a molecular weight of 697.75 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 59784119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).