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

C18H19N3O4S — CID 7501568

IUPACethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1CC
InChIInChI=1S/C18H19N3O4S/c1-3-21-17(24)16-15(12-7-5-6-8-13(12)19-16)20-18(21)26-10-11(22)9-14(23)25-4-2/h5-8,19H,3-4,9-10H2,1-2H3
InChIKeyMXJWXIAUYICGMP-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.51
Rot. Bonds7

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

ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate (PubChem CID 7501568) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
PubChem CID7501568
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Nameethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1CC
InChIInChI=1S/C18H19N3O4S/c1-3-21-17(24)16-15(12-7-5-6-8-13(12)19-16)20-18(21)26-10-11(22)9-14(23)25-4-2/h5-8,19H,3-4,9-10H2,1-2H3
InChIKeyMXJWXIAUYICGMP-UHFFFAOYSA-N
XLogP2.51
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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
ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501551
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 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-(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
methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7501534
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate (CID 7501568) is ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1CC.
What is the InChIKey of ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate?
The InChIKey is MXJWXIAUYICGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-3-21-17(24)16-15(12-7-5-6-8-13(12)19-16)20-18(21)26-10-11(22)9-14(23)25-4-2/h5-8,19H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate?
ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate has a molecular weight of 373.43 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 7501568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).