2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C30H24N4O2S — CID 43936213

IUPAC2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCc1ccc(C)c(-n2c(SCC(=O)Nc3cccc4ccccc34)nc3c([nH]c4ccccc43)c2=O)c1
InChIInChI=1S/C30H24N4O2S/c1-18-14-15-19(2)25(16-18)34-29(36)28-27(22-11-5-6-12-24(22)32-28)33-30(34)37-17-26(35)31-23-13-7-9-20-8-3-4-10-21(20)23/h3-16,32H,17H2,1-2H3,(H,31,35)
InChIKeyLNUYBKVSEBKGPA-UHFFFAOYSA-N
MW504.62 g/mol
LogP6.37
Rot. Bonds5

About 2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 43936213) has the molecular formula C30H24N4O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
PubChem CID43936213
Molecular FormulaC30H24N4O2S
Molecular Weight504.62 g/mol
Exact Mass504.16
IUPAC Name2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCc1ccc(C)c(-n2c(SCC(=O)Nc3cccc4ccccc34)nc3c([nH]c4ccccc43)c2=O)c1
InChIInChI=1S/C30H24N4O2S/c1-18-14-15-19(2)25(16-18)34-29(36)28-27(22-11-5-6-12-24(22)32-28)33-30(34)37-17-26(35)31-23-13-7-9-20-8-3-4-10-21(20)23/h3-16,32H,17H2,1-2H3,(H,31,35)
InChIKeyLNUYBKVSEBKGPA-UHFFFAOYSA-N
XLogP6.37
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 43936244
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
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
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-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 5072896
N-(2-ethoxyphenyl)-2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16817075
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 16816423
N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155991
2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 16816949
ethyl 4-[2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 16816856

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 43936213) is 2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide is Cc1ccc(C)c(-n2c(SCC(=O)Nc3cccc4ccccc34)nc3c([nH]c4ccccc43)c2=O)c1.
What is the InChIKey of 2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The InChIKey is LNUYBKVSEBKGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O2S/c1-18-14-15-19(2)25(16-18)34-29(36)28-27(22-11-5-6-12-24(22)32-28)33-30(34)37-17-26(35)31-23-13-7-9-20-8-3-4-10-21(20)23/h3-16,32H,17H2,1-2H3,(H,31,35).
What are the key properties of 2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 504.62 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 43936213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).