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

C23H24N4O2S — CID 7501406

IUPAC2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCc1cccc(-n2c(SCC(=O)NC(C)C)nc3c([nH]c4ccccc43)c2=O)c1C
InChIInChI=1S/C23H24N4O2S/c1-13(2)24-19(28)12-30-23-26-20-16-9-5-6-10-17(16)25-21(20)22(29)27(23)18-11-7-8-14(3)15(18)4/h5-11,13,25H,12H2,1-4H3,(H,24,28)
InChIKeyCZODXXQGWYKJLU-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.10
Rot. Bonds5

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

2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 7501406) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID7501406
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCc1cccc(-n2c(SCC(=O)NC(C)C)nc3c([nH]c4ccccc43)c2=O)c1C
InChIInChI=1S/C23H24N4O2S/c1-13(2)24-19(28)12-30-23-26-20-16-9-5-6-10-17(16)25-21(20)22(29)27(23)18-11-7-8-14(3)15(18)4/h5-11,13,25H,12H2,1-4H3,(H,24,28)
InChIKeyCZODXXQGWYKJLU-UHFFFAOYSA-N
XLogP4.10
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16816768
N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816801
N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816808
3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936369
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 16816423
N-cyclopentyl-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816457
N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155991
2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 16816706
N-(2,4-dimethylphenyl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816429
2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 16816757
methyl 4-[[2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 16816453
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 16807914

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide (CID 7501406) is 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide is Cc1cccc(-n2c(SCC(=O)NC(C)C)nc3c([nH]c4ccccc43)c2=O)c1C.
What is the InChIKey of 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is CZODXXQGWYKJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-13(2)24-19(28)12-30-23-26-20-16-9-5-6-10-17(16)25-21(20)22(29)27(23)18-11-7-8-14(3)15(18)4/h5-11,13,25H,12H2,1-4H3,(H,24,28).
What are the key properties of 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide?
2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 420.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 7501406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).