2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one

C21H18F3N3O2S — CID 43936323

IUPAC2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCCC(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O2S/c1-3-12(2)30-20-26-17-15-6-4-5-7-16(15)25-18(17)19(28)27(20)13-8-10-14(11-9-13)29-21(22,23)24/h4-12,25H,3H2,1-2H3
InChIKeyBKCHDCLUBLZUHP-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.66
Rot. Bonds5

About 2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one

2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 43936323) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID43936323
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCCC(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O2S/c1-3-12(2)30-20-26-17-15-6-4-5-7-16(15)25-18(17)19(28)27(20)13-8-10-14(11-9-13)29-21(22,23)24/h4-12,25H,3H2,1-2H3
InChIKeyBKCHDCLUBLZUHP-UHFFFAOYSA-N
XLogP5.66
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 16816706
2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 27568050
2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 23966036
2-[(4-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936332
ethyl 2-[[2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]acetate
CID 16807921
3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936341
2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5091256
2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936331
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 16816719
2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5056422
N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936155
N-(2,5-dimethylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936150

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one (CID 43936323) is 2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one is CCC(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is BKCHDCLUBLZUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-3-12(2)30-20-26-17-15-6-4-5-7-16(15)25-18(17)19(28)27(20)13-8-10-14(11-9-13)29-21(22,23)24/h4-12,25H,3H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 433.46 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 43936323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).