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

C26H22N4O3S — CID 2156177

IUPAC2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C26H22N4O3S/c1-2-33-19-14-12-18(13-15-19)30-25(32)24-23(20-10-6-7-11-21(20)28-24)29-26(30)34-16-22(31)27-17-8-4-3-5-9-17/h3-15,28H,2,16H2,1H3,(H,27,31)
InChIKeyAQMYTTIGWRTDMR-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.00
Rot. Bonds7

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

2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2156177) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID2156177
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C26H22N4O3S/c1-2-33-19-14-12-18(13-15-19)30-25(32)24-23(20-10-6-7-11-21(20)28-24)29-26(30)34-16-22(31)27-17-8-4-3-5-9-17/h3-15,28H,2,16H2,1H3,(H,27,31)
InChIKeyAQMYTTIGWRTDMR-UHFFFAOYSA-N
XLogP5.00
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4586009
2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3369629
2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2156131
ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4674620
N-(4-butylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4638202
2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5091256
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 16816423
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-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936155
methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
CID 5094910

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide (CID 2156177) is 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc3c([nH]c4ccccc43)c2=O)cc1.
What is the InChIKey of 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is AQMYTTIGWRTDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-2-33-19-14-12-18(13-15-19)30-25(32)24-23(20-10-6-7-11-21(20)28-24)29-26(30)34-16-22(31)27-17-8-4-3-5-9-17/h3-15,28H,2,16H2,1H3,(H,27,31).
What are the key properties of 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide?
2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 470.55 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2156177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).