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

C26H22N4O3S — CID 2156131

IUPAC2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C26H22N4O3S/c1-16-7-9-17(10-8-16)27-22(31)15-34-26-29-23-20-5-3-4-6-21(20)28-24(23)25(32)30(26)18-11-13-19(33-2)14-12-18/h3-14,28H,15H2,1-2H3,(H,27,31)
InChIKeyTUIITHKVNAVNPB-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.91
Rot. Bonds6

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

2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 2156131) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID2156131
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C26H22N4O3S/c1-16-7-9-17(10-8-16)27-22(31)15-34-26-29-23-20-5-3-4-6-21(20)28-24(23)25(32)30(26)18-11-13-19(33-2)14-12-18/h3-14,28H,15H2,1-2H3,(H,27,31)
InChIKeyTUIITHKVNAVNPB-UHFFFAOYSA-N
XLogP4.91
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4674620
2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5091256
N-(4-butylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4638202
2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 2156177
N-(2,3-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156133
ethyl 4-[[2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4174476
2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5056422
N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156253
N-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4184006
N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4586009
2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 22422439
N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936155

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 2156131) is 2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c([nH]c4ccccc43)c2=O)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is TUIITHKVNAVNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-16-7-9-17(10-8-16)27-22(31)15-34-26-29-23-20-5-3-4-6-21(20)28-24(23)25(32)30(26)18-11-13-19(33-2)14-12-18/h3-14,28H,15H2,1-2H3,(H,27,31).
What are the key properties of 2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 470.55 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2156131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).