ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

C26H32N4O4S — CID 78262212

IUPACethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2NC(=O)C3CN(CCc4ccccc4)CCC3N2)cc1
InChIInChI=1S/C26H32N4O4S/c1-2-34-25(33)19-8-10-20(11-9-19)27-23(31)17-35-26-28-22-13-15-30(16-21(22)24(32)29-26)14-12-18-6-4-3-5-7-18/h3-11,21-22,26,28H,2,12-17H2,1H3,(H,27,31)(H,29,32)
InChIKeyYTXGYWHBMBMZHB-UHFFFAOYSA-N
MW496.63 g/mol
LogP2.47
Rot. Bonds9

About ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 78262212) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID78262212
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Nameethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2NC(=O)C3CN(CCc4ccccc4)CCC3N2)cc1
InChIInChI=1S/C26H32N4O4S/c1-2-34-25(33)19-8-10-20(11-9-19)27-23(31)17-35-26-28-22-13-15-30(16-21(22)24(32)29-26)14-12-18-6-4-3-5-7-18/h3-11,21-22,26,28H,2,12-17H2,1H3,(H,27,31)(H,29,32)
InChIKeyYTXGYWHBMBMZHB-UHFFFAOYSA-N
XLogP2.47
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-benzyl-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 78262195
ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 73329168
ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate
CID 78207869
ethyl 4-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]benzoate
CID 22198151
ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 78205791
ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate
CID 11989461
ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 41001876
ethyl 4-[(4R)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 41001877
ethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate
CID 78457468
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
CID 113000783
ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate
CID 75551069

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (CID 78262212) is ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSC2NC(=O)C3CN(CCc4ccccc4)CCC3N2)cc1.
What is the InChIKey of ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is YTXGYWHBMBMZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-2-34-25(33)19-8-10-20(11-9-19)27-23(31)17-35-26-28-22-13-15-30(16-21(22)24(32)29-26)14-12-18-6-4-3-5-7-18/h3-11,21-22,26,28H,2,12-17H2,1H3,(H,27,31)(H,29,32).
What are the key properties of ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 496.63 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 78262212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).