[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

C20H20N2O4S — CID 46695768

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1cc(C)c(C(=O)COC(=O)CCn2cnc3sccc3c2=O)cc1C
InChIInChI=1S/C20H20N2O4S/c1-12-8-14(3)16(9-13(12)2)17(23)10-26-18(24)4-6-22-11-21-19-15(20(22)25)5-7-27-19/h5,7-9,11H,4,6,10H2,1-3H3
InChIKeySZSKOJIPSVQZDU-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.20
Rot. Bonds6

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 46695768) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID46695768
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1cc(C)c(C(=O)COC(=O)CCn2cnc3sccc3c2=O)cc1C
InChIInChI=1S/C20H20N2O4S/c1-12-8-14(3)16(9-13(12)2)17(23)10-26-18(24)4-6-22-11-21-19-15(20(22)25)5-7-27-19/h5,7-9,11H,4,6,10H2,1-3H3
InChIKeySZSKOJIPSVQZDU-UHFFFAOYSA-N
XLogP3.20
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695665
(4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 24592470
[2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46508156
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695638
5-(4-oxothieno[2,3-d]pyrimidin-3-yl)pentanehydrazide
CID 63578956
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78859797
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
N-(2-hydroxyethyl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 110886024
N-(5-methyl-1,3-thiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 51310536
N-(1-aminopropan-2-yl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide;hydrochloride
CID 119584978
N-(3-methoxy-1-methylpyrazol-5-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 154781264
ethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
CID 18195399

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 46695768) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is Cc1cc(C)c(C(=O)COC(=O)CCn2cnc3sccc3c2=O)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is SZSKOJIPSVQZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-12-8-14(3)16(9-13(12)2)17(23)10-26-18(24)4-6-22-11-21-19-15(20(22)25)5-7-27-19/h5,7-9,11H,4,6,10H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 384.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 46695768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).