[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

C18H15F2N3O4S — CID 46695635

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCC(OC(=O)CCn1cnc2sccc2c1=O)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C18H15F2N3O4S/c1-10(16(25)22-15-12(19)3-2-4-13(15)20)27-14(24)5-7-23-9-21-17-11(18(23)26)6-8-28-17/h2-4,6,8-10H,5,7H2,1H3,(H,22,25)
InChIKeySXGSQYPLSXWOOT-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.70
Rot. Bonds6

About [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 46695635) has the molecular formula C18H15F2N3O4S and a molecular weight of 407.40 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID46695635
Molecular FormulaC18H15F2N3O4S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCC(OC(=O)CCn1cnc2sccc2c1=O)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C18H15F2N3O4S/c1-10(16(25)22-15-12(19)3-2-4-13(15)20)27-14(24)5-7-23-9-21-17-11(18(23)26)6-8-28-17/h2-4,6,8-10H,5,7H2,1H3,(H,22,25)
InChIKeySXGSQYPLSXWOOT-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

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3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)propanamide
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3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-propan-2-ylamino]propanoic acid
CID 119207447
[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 40939064
N-[(2,6-difluorophenyl)methyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
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[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 46695635) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is CC(OC(=O)CCn1cnc2sccc2c1=O)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is SXGSQYPLSXWOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4S/c1-10(16(25)22-15-12(19)3-2-4-13(15)20)27-14(24)5-7-23-9-21-17-11(18(23)26)6-8-28-17/h2-4,6,8-10H,5,7H2,1H3,(H,22,25).
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
[1-(2,6-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-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 46695635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).