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

C18H14F3N3O5S — CID 46695638

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESO=C(COC(=O)CCn1cnc2sccc2c1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O5S/c19-18(20,21)29-12-3-1-11(2-4-12)23-14(25)9-28-15(26)5-7-24-10-22-16-13(17(24)27)6-8-30-16/h1-4,6,8,10H,5,7,9H2,(H,23,25)
InChIKeyAGVIFHYKWPEOFO-UHFFFAOYSA-N
MW441.39 g/mol
LogP2.93
Rot. Bonds7

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

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 46695638) has the molecular formula C18H14F3N3O5S and a molecular weight of 441.39 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID46695638
Molecular FormulaC18H14F3N3O5S
Molecular Weight441.39 g/mol
Exact Mass441.06
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESO=C(COC(=O)CCn1cnc2sccc2c1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O5S/c19-18(20,21)29-12-3-1-11(2-4-12)23-14(25)9-28-15(26)5-7-24-10-22-16-13(17(24)27)6-8-30-16/h1-4,6,8,10H,5,7,9H2,(H,23,25)
InChIKeyAGVIFHYKWPEOFO-UHFFFAOYSA-N
XLogP2.93
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
[2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46508156
N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24594960
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 43029567
3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 33030651
(4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 24592470
6-(4-oxoquinazolin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 4899813
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 29493828
[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-[4-(4-methylphenoxy)phenyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18083982
3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 24592722

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 46695638) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is O=C(COC(=O)CCn1cnc2sccc2c1=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is AGVIFHYKWPEOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5S/c19-18(20,21)29-12-3-1-11(2-4-12)23-14(25)9-28-15(26)5-7-24-10-22-16-13(17(24)27)6-8-30-16/h1-4,6,8,10H,5,7,9H2,(H,23,25).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 441.39 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 46695638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).