ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate

C25H25N3O5S — CID 75583586

IUPACethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N(c3cccc(C)c3C)C(=O)C3SC=CC32)cc1
InChIInChI=1S/C25H25N3O5S/c1-4-33-24(31)17-8-10-18(11-9-17)26-21(29)14-27-20-12-13-34-22(20)23(30)28(25(27)32)19-7-5-6-15(2)16(19)3/h5-13,20,22H,4,14H2,1-3H3,(H,26,29)
InChIKeyWOVUEPCBWZQUIC-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.89
Rot. Bonds6

About ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate (PubChem CID 75583586) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
PubChem CID75583586
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Nameethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N(c3cccc(C)c3C)C(=O)C3SC=CC32)cc1
InChIInChI=1S/C25H25N3O5S/c1-4-33-24(31)17-8-10-18(11-9-17)26-21(29)14-27-20-12-13-34-22(20)23(30)28(25(27)32)19-7-5-6-15(2)16(19)3/h5-13,20,22H,4,14H2,1-3H3,(H,26,29)
InChIKeyWOVUEPCBWZQUIC-UHFFFAOYSA-N
XLogP3.89
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]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-[3-(3-chlorophenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 75285231
ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 50926520
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110841
ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate
CID 7172834
ethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate
CID 73451114
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092
ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
CID 1083001
2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 73328133
ethyl 4-[[2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
CID 17033565
ethyl 4-[[2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetyl]amino]benzoate
CID 53033318
ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate
CID 98265842
N-(2-chloro-6-methylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255408

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate (CID 75583586) is ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)N(c3cccc(C)c3C)C(=O)C3SC=CC32)cc1.
What is the InChIKey of ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The InChIKey is WOVUEPCBWZQUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-4-33-24(31)17-8-10-18(11-9-17)26-21(29)14-27-20-12-13-34-22(20)23(30)28(25(27)32)19-7-5-6-15(2)16(19)3/h5-13,20,22H,4,14H2,1-3H3,(H,26,29).
What are the key properties of ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate has a molecular weight of 479.56 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 75583586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).