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

C31H28F3N7O6S2 — CID 24900071

IUPACN-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
SMILESCOc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(OC(F)(F)F)cc6)cc5)CC4)c3c2cc1OC
InChIInChI=1S/C31H28F3N7O6S2/c1-45-24-15-22-23(16-25(24)46-2)38-27-26(22)28(36-17-35-27)40-11-13-41(14-12-40)30(48)37-19-5-9-21(10-6-19)49(43,44)39-29(42)18-3-7-20(8-4-18)47-31(32,33)34/h3-10,15-17H,11-14H2,1-2H3,(H,37,48)(H,39,42)(H,35,36,38)
InChIKeyMFWSBPRBRHUOET-UHFFFAOYSA-N
MW715.74 g/mol
LogP4.66
Rot. Bonds8

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

N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide (PubChem CID 24900071) has the molecular formula C31H28F3N7O6S2 and a molecular weight of 715.74 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]sulfonyl-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
PubChem CID24900071
Molecular FormulaC31H28F3N7O6S2
Molecular Weight715.74 g/mol
Exact Mass715.15
IUPAC NameN-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
SMILESCOc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(OC(F)(F)F)cc6)cc5)CC4)c3c2cc1OC
InChIInChI=1S/C31H28F3N7O6S2/c1-45-24-15-22-23(16-25(24)46-2)38-27-26(22)28(36-17-35-27)40-11-13-41(14-12-40)30(48)37-19-5-9-21(10-6-19)49(43,44)39-29(42)18-3-7-20(8-4-18)47-31(32,33)34/h3-10,15-17H,11-14H2,1-2H3,(H,37,48)(H,39,42)(H,35,36,38)
InChIKeyMFWSBPRBRHUOET-UHFFFAOYSA-N
XLogP4.66
TPSA151.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.74
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]sulfonyl-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide (CID 24900071) is N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide.
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]sulfonyl-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide is COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(OC(F)(F)F)cc6)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]sulfonyl-4-(trifluoromethoxy)benzamide?
The InChIKey is MFWSBPRBRHUOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O6S2/c1-45-24-15-22-23(16-25(24)46-2)38-27-26(22)28(36-17-35-27)40-11-13-41(14-12-40)30(48)37-19-5-9-21(10-6-19)49(43,44)39-29(42)18-3-7-20(8-4-18)47-31(32,33)34/h3-10,15-17H,11-14H2,1-2H3,(H,37,48)(H,39,42)(H,35,36,38).
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]sulfonyl-4-(trifluoromethoxy)benzamide?
N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide has a molecular weight of 715.74 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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]sulfonyl-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 24900071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).