methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate

C22H21N3O4S — CID 5094910

IUPACmethyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
SMILESCCOc1ccc(-n2c(SC(C)C(=O)OC)nc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C22H21N3O4S/c1-4-29-15-11-9-14(10-12-15)25-20(26)19-18(16-7-5-6-8-17(16)23-19)24-22(25)30-13(2)21(27)28-3/h5-13,23H,4H2,1-3H3
InChIKeyZVKGLQDAFWLKST-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.92
Rot. Bonds6

About methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate

methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate (PubChem CID 5094910) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
PubChem CID5094910
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Namemethyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
SMILESCCOc1ccc(-n2c(SC(C)C(=O)OC)nc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C22H21N3O4S/c1-4-29-15-11-9-14(10-12-15)25-20(26)19-18(16-7-5-6-8-17(16)23-19)24-22(25)30-13(2)21(27)28-3/h5-13,23H,4H2,1-3H3
InChIKeyZVKGLQDAFWLKST-UHFFFAOYSA-N
XLogP3.92
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
CID 2156113
2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 2156177
2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936323
N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4586009
2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3369629
3-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 2156197
ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4674620
2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 23966036
3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 3604411
2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 16816706
2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2156131
2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid
CID 16817023

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate (CID 5094910) is methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate is CCOc1ccc(-n2c(SC(C)C(=O)OC)nc3c([nH]c4ccccc43)c2=O)cc1.
What is the InChIKey of methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate?
The InChIKey is ZVKGLQDAFWLKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-4-29-15-11-9-14(10-12-15)25-20(26)19-18(16-7-5-6-8-17(16)23-19)24-22(25)30-13(2)21(27)28-3/h5-13,23H,4H2,1-3H3.
What are the key properties of methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate?
methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate has a molecular weight of 423.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 5094910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).