3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one

C14H15N3O2S — CID 7501474

IUPAC3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCCn1c(SCCO)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C14H15N3O2S/c1-2-17-13(19)12-11(16-14(17)20-8-7-18)9-5-3-4-6-10(9)15-12/h3-6,15,18H,2,7-8H2,1H3
InChIKeyIONCXILSDBHDFA-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.98
Rot. Bonds4

About 3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one

3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 7501474) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID7501474
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCCn1c(SCCO)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C14H15N3O2S/c1-2-17-13(19)12-11(16-14(17)20-8-7-18)9-5-3-4-6-10(9)15-12/h3-6,15,18H,2,7-8H2,1H3
InChIKeyIONCXILSDBHDFA-UHFFFAOYSA-N
XLogP1.98
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
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-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501565
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
ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501551
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
methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 30484244
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
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30484229
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-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one (CID 7501474) is 3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one is CCn1c(SCCO)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is IONCXILSDBHDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-2-17-13(19)12-11(16-14(17)20-8-7-18)9-5-3-4-6-10(9)15-12/h3-6,15,18H,2,7-8H2,1H3.
What are the key properties of 3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 289.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 7501474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).