[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

C18H15F2N3O4S — CID 55509119

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCC(OC(=O)CCn1cnc2sccc2c1=O)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C18H15F2N3O4S/c1-10(16(25)22-14-8-11(19)2-3-13(14)20)27-15(24)4-6-23-9-21-17-12(18(23)26)5-7-28-17/h2-3,5,7-10H,4,6H2,1H3,(H,22,25)
InChIKeyRNFWPZXPXSNIEO-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.70
Rot. Bonds6

About [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 55509119) has the molecular formula C18H15F2N3O4S and a molecular weight of 407.40 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID55509119
Molecular FormulaC18H15F2N3O4S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCC(OC(=O)CCn1cnc2sccc2c1=O)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C18H15F2N3O4S/c1-10(16(25)22-14-8-11(19)2-3-13(14)20)27-15(24)4-6-23-9-21-17-12(18(23)26)5-7-28-17/h2-3,5,7-10H,4,6H2,1H3,(H,22,25)
InChIKeyRNFWPZXPXSNIEO-UHFFFAOYSA-N
XLogP2.70
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695635
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951561
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 42933157
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46545165
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 55459341
3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-propan-2-ylamino]propanoic acid
CID 119207447
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 46661338
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1-pyridinyl)acetate
CID 8987469
3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 33030651
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 55321089
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
CID 46513922
(4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 24592470

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 55509119) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is CC(OC(=O)CCn1cnc2sccc2c1=O)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is RNFWPZXPXSNIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4S/c1-10(16(25)22-14-8-11(19)2-3-13(14)20)27-15(24)4-6-23-9-21-17-12(18(23)26)5-7-28-17/h2-3,5,7-10H,4,6H2,1H3,(H,22,25).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 407.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 55509119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).