4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide

C26H23ClF3N9O2S3 — CID 24899823

IUPAC4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6cc(C(F)(F)F)c(Cl)cc6c45)CC3)cc2)s1
InChIInChI=1S/C26H23ClF3N9O2S3/c1-2-20-35-36-24(43-20)37-44(40,41)15-5-3-14(4-6-15)33-25(42)39-9-7-38(8-10-39)23-21-16-11-18(27)17(26(28,29)30)12-19(16)34-22(21)31-13-32-23/h3-6,11-13H,2,7-10H2,1H3,(H,33,42)(H,36,37)(H,31,32,34)
InChIKeyXVRJNGQBLBFJJK-UHFFFAOYSA-N
MW682.18 g/mol
LogP5.52
Rot. Bonds6

About 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide

4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide (PubChem CID 24899823) has the molecular formula C26H23ClF3N9O2S3 and a molecular weight of 682.18 g/mol. Its IUPAC name is 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide
PubChem CID24899823
Molecular FormulaC26H23ClF3N9O2S3
Molecular Weight682.18 g/mol
Exact Mass681.08
IUPAC Name4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6cc(C(F)(F)F)c(Cl)cc6c45)CC3)cc2)s1
InChIInChI=1S/C26H23ClF3N9O2S3/c1-2-20-35-36-24(43-20)37-44(40,41)15-5-3-14(4-6-15)33-25(42)39-9-7-38(8-10-39)23-21-16-11-18(27)17(26(28,29)30)12-19(16)34-22(21)31-13-32-23/h3-6,11-13H,2,7-10H2,1H3,(H,33,42)(H,36,37)(H,31,32,34)
InChIKeyXVRJNGQBLBFJJK-UHFFFAOYSA-N
XLogP5.52
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.18
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide (CID 24899823) is 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6cc(C(F)(F)F)c(Cl)cc6c45)CC3)cc2)s1.
What is the InChIKey of 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide?
The InChIKey is XVRJNGQBLBFJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N9O2S3/c1-2-20-35-36-24(43-20)37-44(40,41)15-5-3-14(4-6-15)33-25(42)39-9-7-38(8-10-39)23-21-16-11-18(27)17(26(28,29)30)12-19(16)34-22(21)31-13-32-23/h3-6,11-13H,2,7-10H2,1H3,(H,33,42)(H,36,37)(H,31,32,34).
What are the key properties of 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide?
4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide has a molecular weight of 682.18 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 24899823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).