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

C19H21N3O5S — CID 7501644

IUPACethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)[C@@H](Sc1nc2c([nH]c3ccccc32)c(=O)n1CCOC)C(C)=O
InChIInChI=1S/C19H21N3O5S/c1-4-27-18(25)16(11(2)23)28-19-21-14-12-7-5-6-8-13(12)20-15(14)17(24)22(19)9-10-26-3/h5-8,16,20H,4,9-10H2,1-3H3/t16-/m0/s1
InChIKeyHYSGYCZLVMORDW-INIZCTEOSA-N
MW403.46 g/mol
LogP2.14
Rot. Bonds8

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

ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate (PubChem CID 7501644) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate
PubChem CID7501644
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Nameethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)[C@@H](Sc1nc2c([nH]c3ccccc32)c(=O)n1CCOC)C(C)=O
InChIInChI=1S/C19H21N3O5S/c1-4-27-18(25)16(11(2)23)28-19-21-14-12-7-5-6-8-13(12)20-15(14)17(24)22(19)9-10-26-3/h5-8,16,20H,4,9-10H2,1-3H3/t16-/m0/s1
InChIKeyHYSGYCZLVMORDW-INIZCTEOSA-N
XLogP2.14
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate 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
(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid
CID 7501653
(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate
CID 7501656
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide
CID 16817146
2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27542656
2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501664
2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 41425171
2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 24892500
ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate
CID 7501544
methyl 5-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 7501629
ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501568
3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione
CID 16816693

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate (CID 7501644) is ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)[C@@H](Sc1nc2c([nH]c3ccccc32)c(=O)n1CCOC)C(C)=O.
What is the InChIKey of ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is HYSGYCZLVMORDW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-4-27-18(25)16(11(2)23)28-19-21-14-12-7-5-6-8-13(12)20-15(14)17(24)22(19)9-10-26-3/h5-8,16,20H,4,9-10H2,1-3H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate?
ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 403.46 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 7501644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).