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

C28H26N4O2S — CID 5072896

IUPACN-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3c([nH]c4ccccc43)c2=O)c1
InChIInChI=1S/C28H26N4O2S/c1-16-9-10-22(19(4)12-16)29-24(33)15-35-28-31-25-21-7-5-6-8-23(21)30-26(25)27(34)32(28)20-13-17(2)11-18(3)14-20/h5-14,30H,15H2,1-4H3,(H,29,33)
InChIKeyKLTOOFZCQGMMJI-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.83
Rot. Bonds5

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

N-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 5072896) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
PubChem CID5072896
Molecular FormulaC28H26N4O2S
Molecular Weight482.61 g/mol
Exact Mass482.18
IUPAC NameN-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3c([nH]c4ccccc43)c2=O)c1
InChIInChI=1S/C28H26N4O2S/c1-16-9-10-22(19(4)12-16)29-24(33)15-35-28-31-25-21-7-5-6-8-23(21)30-26(25)27(34)32(28)20-13-17(2)11-18(3)14-20/h5-14,30H,15H2,1-4H3,(H,29,33)
InChIKeyKLTOOFZCQGMMJI-UHFFFAOYSA-N
XLogP5.83
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816429
N-(2,5-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155992
2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 5205111
N-(2,4-dimethylphenyl)-2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501709
2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 43936213
N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155991
N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156067
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-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16816950
2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 4257144
N-naphthalen-1-yl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2156004
2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16816768

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 5072896) is N-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3c([nH]c4ccccc43)c2=O)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The InChIKey is KLTOOFZCQGMMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S/c1-16-9-10-22(19(4)12-16)29-24(33)15-35-28-31-25-21-7-5-6-8-23(21)30-26(25)27(34)32(28)20-13-17(2)11-18(3)14-20/h5-14,30H,15H2,1-4H3,(H,29,33).
What are the key properties of N-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
N-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 482.61 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5072896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).