ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate

C18H21N3O3S — CID 7501544

IUPACethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1CC
InChIInChI=1S/C18H21N3O3S/c1-5-21-15(22)14-13(11-9-7-8-10-12(11)19-14)20-17(21)25-18(3,4)16(23)24-6-2/h7-10,19H,5-6H2,1-4H3
InChIKeyYIIPEENUKOOPQN-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.33
Rot. Bonds5

About ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate

ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate (PubChem CID 7501544) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate
PubChem CID7501544
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Nameethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1CC
InChIInChI=1S/C18H21N3O3S/c1-5-21-15(22)14-13(11-9-7-8-10-12(11)19-14)20-17(21)25-18(3,4)16(23)24-6-2/h7-10,19H,5-6H2,1-4H3
InChIKeyYIIPEENUKOOPQN-UHFFFAOYSA-N
XLogP3.33
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501551
ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501568
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
(2S)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]butanoic acid
CID 7501562
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide
CID 16817146
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 (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate
CID 7501644
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
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30484229

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate (CID 7501544) is ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1CC.
What is the InChIKey of ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate?
The InChIKey is YIIPEENUKOOPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-5-21-15(22)14-13(11-9-7-8-10-12(11)19-14)20-17(21)25-18(3,4)16(23)24-6-2/h7-10,19H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate?
ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate has a molecular weight of 359.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 7501544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).