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

C22H22N4O4S — CID 24892500

IUPAC2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOCCn1c(SCC(=O)Nc2ccccc2OC)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C22H22N4O4S/c1-29-12-11-26-21(28)20-19(14-7-3-4-8-15(14)24-20)25-22(26)31-13-18(27)23-16-9-5-6-10-17(16)30-2/h3-10,24H,11-13H2,1-2H3,(H,23,27)
InChIKeyWAWHBSWZOWSRAK-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.26
Rot. Bonds8

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

2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 24892500) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID24892500
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOCCn1c(SCC(=O)Nc2ccccc2OC)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C22H22N4O4S/c1-29-12-11-26-21(28)20-19(14-7-3-4-8-15(14)24-20)25-22(26)31-13-18(27)23-16-9-5-6-10-17(16)30-2/h3-10,24H,11-13H2,1-2H3,(H,23,27)
InChIKeyWAWHBSWZOWSRAK-UHFFFAOYSA-N
XLogP3.26
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 41425171
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CID 46370309
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N-(2-ethoxyphenyl)-2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16817075
methyl 5-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 7501629
2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16816950
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CID 2156311
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CID 4176975

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 24892500) is 2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COCCn1c(SCC(=O)Nc2ccccc2OC)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is WAWHBSWZOWSRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-29-12-11-26-21(28)20-19(14-7-3-4-8-15(14)24-20)25-22(26)31-13-18(27)23-16-9-5-6-10-17(16)30-2/h3-10,24H,11-13H2,1-2H3,(H,23,27).
What are the key properties of 2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 438.51 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 24892500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).