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

C26H22N4O2S — CID 2155991

IUPACN-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)c1C
InChIInChI=1S/C26H22N4O2S/c1-16-9-8-14-20(17(16)2)27-22(31)15-33-26-29-23-19-12-6-7-13-21(19)28-24(23)25(32)30(26)18-10-4-3-5-11-18/h3-14,28H,15H2,1-2H3,(H,27,31)
InChIKeyGISNNKXWWUFLLM-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.21
Rot. Bonds5

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

N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide (PubChem CID 2155991) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
PubChem CID2155991
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC NameN-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)c1C
InChIInChI=1S/C26H22N4O2S/c1-16-9-8-14-20(17(16)2)27-22(31)15-33-26-29-23-19-12-6-7-13-21(19)28-24(23)25(32)30(26)18-10-4-3-5-11-18/h3-14,28H,15H2,1-2H3,(H,27,31)
InChIKeyGISNNKXWWUFLLM-UHFFFAOYSA-N
XLogP5.21
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156133
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
N-(2,5-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155992
N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155988
N-(2-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156218
2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16816950
2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 5205111
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 16816423
N-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 5072896
N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816801
2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 43936213

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide (CID 2155991) is N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?
The InChIKey is GISNNKXWWUFLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-16-9-8-14-20(17(16)2)27-22(31)15-33-26-29-23-19-12-6-7-13-21(19)28-24(23)25(32)30(26)18-10-4-3-5-11-18/h3-14,28H,15H2,1-2H3,(H,27,31).
What are the key properties of N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide has a molecular weight of 454.56 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2155991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).