3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one

C20H17N3O2S — CID 7501565

IUPAC3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCCn1c(SCC(=O)c2ccccc2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C20H17N3O2S/c1-2-23-19(25)18-17(14-10-6-7-11-15(14)21-18)22-20(23)26-12-16(24)13-8-4-3-5-9-13/h3-11,21H,2,12H2,1H3
InChIKeySIYRBFQWXASAQV-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.87
Rot. Bonds5

About 3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one

3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 7501565) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID7501565
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCCn1c(SCC(=O)c2ccccc2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C20H17N3O2S/c1-2-23-19(25)18-17(14-10-6-7-11-15(14)21-18)22-20(23)26-12-16(24)13-8-4-3-5-9-13/h3-11,21H,2,12H2,1H3
InChIKeySIYRBFQWXASAQV-UHFFFAOYSA-N
XLogP3.87
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501486
3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501474
3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501479
ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501568
(2S)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]butanoic acid
CID 7501562
methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 30484244
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7501519
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30484229
3-(2-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816589
ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate
CID 7501544
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide
CID 16817146
methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7501534

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one (CID 7501565) is 3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one is CCn1c(SCC(=O)c2ccccc2)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is SIYRBFQWXASAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-2-23-19(25)18-17(14-10-6-7-11-15(14)21-18)22-20(23)26-12-16(24)13-8-4-3-5-9-13/h3-11,21H,2,12H2,1H3.
What are the key properties of 3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one?
3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 363.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 7501565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).