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

C30H29N7O5S2 — CID 24899825

IUPACN-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide
SMILESCOc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(=O)c6ccccc6)cc5)CC4)c3c2cc1OC
InChIInChI=1S/C30H29N7O5S2/c1-41-24-16-22-23(17-25(24)42-2)34-27-26(22)28(32-18-31-27)36-12-14-37(15-13-36)30(43)33-20-8-10-21(11-9-20)44(39,40)35-29(38)19-6-4-3-5-7-19/h3-11,16-18H,12-15H2,1-2H3,(H,33,43)(H,35,38)(H,31,32,34)
InChIKeyKACUUNUKAIWKKZ-UHFFFAOYSA-N
MW631.74 g/mol
LogP3.77
Rot. Bonds7

About 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]sulfonylbenzamide (PubChem CID 24899825) has the molecular formula C30H29N7O5S2 and a molecular weight of 631.74 g/mol. Its IUPAC name is N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide
PubChem CID24899825
Molecular FormulaC30H29N7O5S2
Molecular Weight631.74 g/mol
Exact Mass631.17
IUPAC NameN-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide
SMILESCOc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(=O)c6ccccc6)cc5)CC4)c3c2cc1OC
InChIInChI=1S/C30H29N7O5S2/c1-41-24-16-22-23(17-25(24)42-2)34-27-26(22)28(32-18-31-27)36-12-14-37(15-13-36)30(43)33-20-8-10-21(11-9-20)44(39,40)35-29(38)19-6-4-3-5-7-19/h3-11,16-18H,12-15H2,1-2H3,(H,33,43)(H,35,38)(H,31,32,34)
InChIKeyKACUUNUKAIWKKZ-UHFFFAOYSA-N
XLogP3.77
TPSA141.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.74
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide?
The IUPAC name of N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide (CID 24899825) is 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 N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide?
The canonical SMILES for 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)c6ccccc6)cc5)CC4)c3c2cc1OC.
What is the InChIKey of N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide?
The InChIKey is KACUUNUKAIWKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O5S2/c1-41-24-16-22-23(17-25(24)42-2)34-27-26(22)28(32-18-31-27)36-12-14-37(15-13-36)30(43)33-20-8-10-21(11-9-20)44(39,40)35-29(38)19-6-4-3-5-7-19/h3-11,16-18H,12-15H2,1-2H3,(H,33,43)(H,35,38)(H,31,32,34).
What are the key properties of 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]sulfonylbenzamide has a molecular weight of 631.74 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 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-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 24899825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).