2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C25H16ClF3N4O3S — CID 5056422

IUPAC2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H16ClF3N4O3S/c26-14-5-9-16(10-6-14)33-23(35)22-21(18-3-1-2-4-19(18)31-22)32-24(33)37-13-20(34)30-15-7-11-17(12-8-15)36-25(27,28)29/h1-12,31H,13H2,(H,30,34)
InChIKeyWVFGOECGLNPCEF-UHFFFAOYSA-N
MW544.94 g/mol
LogP6.15
Rot. Bonds6

About 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 5056422) has the molecular formula C25H16ClF3N4O3S and a molecular weight of 544.94 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID5056422
Molecular FormulaC25H16ClF3N4O3S
Molecular Weight544.94 g/mol
Exact Mass544.06
IUPAC Name2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H16ClF3N4O3S/c26-14-5-9-16(10-6-14)33-23(35)22-21(18-3-1-2-4-19(18)31-22)32-24(33)37-13-20(34)30-15-7-11-17(12-8-15)36-25(27,28)29/h1-12,31H,13H2,(H,30,34)
InChIKeyWVFGOECGLNPCEF-UHFFFAOYSA-N
XLogP6.15
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.94
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dichlorophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936195
2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5091256
N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936172
N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156253
N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936155
2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 27568050
2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 16816706
N-(4-chlorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 5114685
N-(4-chlorophenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4137550
N-(2,5-dimethylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936150
2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2156131
ethyl 2-[[2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]acetate
CID 16807921

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 5056422) is 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is WVFGOECGLNPCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O3S/c26-14-5-9-16(10-6-14)33-23(35)22-21(18-3-1-2-4-19(18)31-22)32-24(33)37-13-20(34)30-15-7-11-17(12-8-15)36-25(27,28)29/h1-12,31H,13H2,(H,30,34).
What are the key properties of 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 544.94 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 5056422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).