ethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate

C26H29N3O7S — CID 34555033

IUPACethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N(CC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)[C@H]1c1ccccc1
InChIInChI=1S/C26H29N3O7S/c1-6-35-24(32)19-14(3)22(16(5)30)37-23(19)28-18(31)13-29-21(17-11-9-8-10-12-17)20(25(33)36-7-2)15(4)27-26(29)34/h8-12,21H,6-7,13H2,1-5H3,(H,27,34)(H,28,31)/t21-/m0/s1
InChIKeyJAYFOFFNNPAGBT-NRFANRHFSA-N
MW527.60 g/mol
LogP3.98
Rot. Bonds9

About ethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate

ethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 34555033) has the molecular formula C26H29N3O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is ethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID34555033
Molecular FormulaC26H29N3O7S
Molecular Weight527.60 g/mol
Exact Mass527.17
IUPAC Nameethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N(CC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)[C@H]1c1ccccc1
InChIInChI=1S/C26H29N3O7S/c1-6-35-24(32)19-14(3)22(16(5)30)37-23(19)28-18(31)13-29-21(17-11-9-8-10-12-17)20(25(33)36-7-2)15(4)27-26(29)34/h8-12,21H,6-7,13H2,1-5H3,(H,27,34)(H,28,31)/t21-/m0/s1
InChIKeyJAYFOFFNNPAGBT-NRFANRHFSA-N
XLogP3.98
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate 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

ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
2-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485425
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3968528
ethyl 5-acetyl-4-methyl-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684431
ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 9445883
ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 98416259
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 42970658
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783
ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19524546
ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 4691794

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate (CID 34555033) is ethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N(CC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is JAYFOFFNNPAGBT-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N3O7S/c1-6-35-24(32)19-14(3)22(16(5)30)37-23(19)28-18(31)13-29-21(17-11-9-8-10-12-17)20(25(33)36-7-2)15(4)27-26(29)34/h8-12,21H,6-7,13H2,1-5H3,(H,27,34)(H,28,31)/t21-/m0/s1.
What are the key properties of ethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 34555033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).