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

C90H85ClFN21O16S6 — CID 159723718

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

4-chloro-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-fluorobenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide (PubChem CID 159723718) has the molecular formula C90H85ClFN21O16S6 and a molecular weight of 1963.65 g/mol. Its IUPAC name is 4-chloro-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-fluorobenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-fluorobenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide
• PubChem CID: 159723718
• Molecular Formula: C90H85ClFN21O16S6
• Molecular Weight: 1963.65 g/mol
• Exact Mass: 1961.45
• IUPAC Name: 4-chloro-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-fluorobenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide
• SMILES: COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(Cl)cc6)cc5)CC4)c3c2cc1OC.COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(F)cc6)cc5)CC4)c3c2cc1OC.COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(O)cc6)cc5)CC4)c3c2cc1OC
• InChI: InChI=1S/C30H28ClN7O5S2.C30H28FN7O5S2.C30H29N7O6S2/c2*1-42-24-15-22-23(16-25(24)43-2)35-27-26(22)28(33-17-32-27)37-11-13-38(14-12-37)30(44)34-20-7-9-21(10-8-20)45(40,41)36-29(39)18-3-5-19(31)6-4-18;1-42-24-15-22-23(16-25(24)43-2)34-27-26(22)28(32-17-31-27)36-11-13-37(14-12-36)30(44)33-19-5-9-21(10-6-19)45(40,41)35-29(39)18-3-7-20(38)8-4-18/h2*3-10,15-17H,11-14H2,1-2H3,(H,34,44)(H,36,39)(H,32,33,35);3-10,15-17,38H,11-14H2,1-2H3,(H,33,44)(H,35,39)(H,31,32,34)
• InChIKey: NAJDMXHNBIZLEK-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 445.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1963.65
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-fluorobenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide (CID 159723718) is 4-chloro-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-fluorobenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide.

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

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

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

The InChIKey is NAJDMXHNBIZLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O5S2.C30H28FN7O5S2.C30H29N7O6S2/c2*1-42-24-15-22-23(16-25(24)43-2)35-27-26(22)28(33-17-32-27)37-11-13-38(14-12-37)30(44)34-20-7-9-21(10-8-20)45(40,41)36-29(39)18-3-5-19(31)6-4-18;1-42-24-15-22-23(16-25(24)43-2)34-27-26(22)28(32-17-31-27)36-11-13-37(14-12-36)30(44)33-19-5-9-21(10-6-19)45(40,41)35-29(39)18-3-7-20(38)8-4-18/h2*3-10,15-17H,11-14H2,1-2H3,(H,34,44)(H,36,39)(H,32,33,35);3-10,15-17,38H,11-14H2,1-2H3,(H,33,44)(H,35,39)(H,31,32,34).

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

4-chloro-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-fluorobenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide has a molecular weight of 1963.65 g/mol, XLogP of 11.80, 21 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-fluorobenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide is sourced from PubChem (CID 159723718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).