N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide

C30H30N7O6S2+ — CID 123329154

About N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide

N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide (PubChem CID 123329154) has the molecular formula C30H30N7O6S2+ and a molecular weight of 648.75 g/mol. Its IUPAC name is N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide
• PubChem CID: 123329154
• Molecular Formula: C30H30N7O6S2+
• Molecular Weight: 648.75 g/mol
• Exact Mass: 648.17
• IUPAC Name: N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide
• SMILES: COc1cc2[nH]c3nc[nH+]c(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(O)cc6)cc5)CC4)c3c2cc1OC
• InChI: InChI=1S/C30H29N7O6S2/c1-42-24-15-22-23(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/h3-10,15-17,38H,11-14H2,1-2H3,(H,33,44)(H,35,39)(H,31,32,34)/p+1
• InChIKey: ZIPONPPBUVOMTD-UHFFFAOYSA-O
• XLogP: 2.89
• TPSA: 163.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide?

The IUPAC name of N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide (CID 123329154) is N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide.

What is the SMILES notation for N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide?

The canonical SMILES for N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide is COc1cc2[nH]c3nc[nH+]c(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(O)cc6)cc5)CC4)c3c2cc1OC.

What is the InChIKey of N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide?

The InChIKey is ZIPONPPBUVOMTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29N7O6S2/c1-42-24-15-22-23(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/h3-10,15-17,38H,11-14H2,1-2H3,(H,33,44)(H,35,39)(H,31,32,34)/p+1.

What are the key properties of N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide?

N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide has a molecular weight of 648.75 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide is sourced from PubChem (CID 123329154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).