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

C22H21N3O4S — CID 2156113

IUPACethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(OC)c1
InChIInChI=1S/C22H21N3O4S/c1-4-29-21(27)13(2)30-22-24-18-16-10-5-6-11-17(16)23-19(18)20(26)25(22)14-8-7-9-15(12-14)28-3/h5-13,23H,4H2,1-3H3/t13-/m0/s1
InChIKeyGQPJWJZMQMDYOB-ZDUSSCGKSA-N
MW423.49 g/mol
LogP3.92
Rot. Bonds6

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

ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate (PubChem CID 2156113) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
PubChem CID2156113
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Nameethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(OC)c1
InChIInChI=1S/C22H21N3O4S/c1-4-29-21(27)13(2)30-22-24-18-16-10-5-6-11-17(16)23-19(18)20(26)25(22)14-8-7-9-15(12-14)28-3/h5-13,23H,4H2,1-3H3/t13-/m0/s1
InChIKeyGQPJWJZMQMDYOB-ZDUSSCGKSA-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 ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 23966036
methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
CID 5094910
ethyl 4-[[2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4174476
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135893334
N-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4176975
2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid
CID 16817023
ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
CID 2156318
3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione
CID 16817027
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid
CID 16816487
3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 27476423
ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4674620
ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501551

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate (CID 2156113) is ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate is CCOC(=O)[C@H](C)Sc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(OC)c1.
What is the InChIKey of ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate?
The InChIKey is GQPJWJZMQMDYOB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-4-29-21(27)13(2)30-22-24-18-16-10-5-6-11-17(16)23-19(18)20(26)25(22)14-8-7-9-15(12-14)28-3/h5-13,23H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate?
ethyl (2S)-2-[[3-(3-methoxyphenyl)-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 ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 2156113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).