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

C18H19N3O4S — CID 7501551

IUPACethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](Sc1nc2c([nH]c3ccccc32)c(=O)n1CC)C(C)=O
InChIInChI=1S/C18H19N3O4S/c1-4-21-16(23)14-13(11-8-6-7-9-12(11)19-14)20-18(21)26-15(10(3)22)17(24)25-5-2/h6-9,15,19H,4-5H2,1-3H3/t15-/m1/s1
InChIKeyHCKIMHFXEXCOEG-OAHLLOKOSA-N
MW373.43 g/mol
LogP2.51
Rot. Bonds6

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

ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate (PubChem CID 7501551) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
PubChem CID7501551
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Nameethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](Sc1nc2c([nH]c3ccccc32)c(=O)n1CC)C(C)=O
InChIInChI=1S/C18H19N3O4S/c1-4-21-16(23)14-13(11-8-6-7-9-12(11)19-14)20-18(21)26-15(10(3)22)17(24)25-5-2/h6-9,15,19H,4-5H2,1-3H3/t15-/m1/s1
InChIKeyHCKIMHFXEXCOEG-OAHLLOKOSA-N
XLogP2.51
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate (CID 7501551) is ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate is CCOC(=O)[C@H](Sc1nc2c([nH]c3ccccc32)c(=O)n1CC)C(C)=O.
What is the InChIKey of ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate?
The InChIKey is HCKIMHFXEXCOEG-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-4-21-16(23)14-13(11-8-6-7-9-12(11)19-14)20-18(21)26-15(10(3)22)17(24)25-5-2/h6-9,15,19H,4-5H2,1-3H3/t15-/m1/s1.
What are the key properties of ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate?
ethyl (2R)-2-[(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, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 7501551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).