6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one

C25H20FN3O4S — CID 23408463

IUPAC6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(C(=O)Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)cc21
InChIInChI=1S/C25H20FN3O4S/c1-2-9-29-19-10-16(5-8-21(19)33-12-22(29)31)20(30)11-28-14-27-24-23(25(28)32)18(13-34-24)15-3-6-17(26)7-4-15/h3-8,10,13-14H,2,9,11-12H2,1H3
InChIKeyDUEXRSDMBSFUGZ-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.28
Rot. Bonds6

About 6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one

6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one (PubChem CID 23408463) has the molecular formula C25H20FN3O4S and a molecular weight of 477.52 g/mol. Its IUPAC name is 6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
PubChem CID23408463
Molecular FormulaC25H20FN3O4S
Molecular Weight477.52 g/mol
Exact Mass477.12
IUPAC Name6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(C(=O)Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)cc21
InChIInChI=1S/C25H20FN3O4S/c1-2-9-29-19-10-16(5-8-21(19)33-12-22(29)31)20(30)11-28-14-27-24-23(25(28)32)18(13-34-24)15-3-6-17(26)7-4-15/h3-8,10,13-14H,2,9,11-12H2,1H3
InChIKeyDUEXRSDMBSFUGZ-UHFFFAOYSA-N
XLogP4.28
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408481
6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 23408547
6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408402
6-[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408472
6-[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 23408526
5-(4-fluorophenyl)-3-[2-oxo-2-(4-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 7629294
6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408465
6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one
CID 23408341
2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 23408485
2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 23408486
6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408431
4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one
CID 23408289

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one (CID 23408463) is 6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)COc2ccc(C(=O)Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)cc21.
What is the InChIKey of 6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is DUEXRSDMBSFUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4S/c1-2-9-29-19-10-16(5-8-21(19)33-12-22(29)31)20(30)11-28-14-27-24-23(25(28)32)18(13-34-24)15-3-6-17(26)7-4-15/h3-8,10,13-14H,2,9,11-12H2,1H3.
What are the key properties of 6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one?
6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 477.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).