[2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

C23H19N3O4S — CID 46508156

IUPAC[2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESO=C(COC(=O)CCn1cnc2sccc2c1=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H19N3O4S/c27-20(25-19-9-5-4-8-17(19)16-6-2-1-3-7-16)14-30-21(28)10-12-26-15-24-22-18(23(26)29)11-13-31-22/h1-9,11,13,15H,10,12,14H2,(H,25,27)
InChIKeyYCSZSLYQOYJCGF-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.70
Rot. Bonds7

About [2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

[2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 46508156) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID46508156
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name[2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESO=C(COC(=O)CCn1cnc2sccc2c1=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H19N3O4S/c27-20(25-19-9-5-4-8-17(19)16-6-2-1-3-7-16)14-30-21(28)10-12-26-15-24-22-18(23(26)29)11-13-31-22/h1-9,11,13,15H,10,12,14H2,(H,25,27)
InChIKeyYCSZSLYQOYJCGF-UHFFFAOYSA-N
XLogP3.70
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695638
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695665
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylsulfanylphenyl)propanamide
CID 55482148
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 99171777
[2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 23991166
N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 38283315
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695768
5-(4-oxothieno[2,3-d]pyrimidin-3-yl)pentanehydrazide
CID 63578956
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 26065396
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 33358668
N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55500177
[2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 51518213

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 46508156) is [2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is O=C(COC(=O)CCn1cnc2sccc2c1=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is YCSZSLYQOYJCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c27-20(25-19-9-5-4-8-17(19)16-6-2-1-3-7-16)14-30-21(28)10-12-26-15-24-22-18(23(26)29)11-13-31-22/h1-9,11,13,15H,10,12,14H2,(H,25,27).
What are the key properties of [2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
[2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 433.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 46508156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).