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

C26H20FN3O4S — CID 23408526

IUPAC6-[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(C)c(-c5ccc(F)cc5)c4c3=O)cc21
InChIInChI=1S/C26H20FN3O4S/c1-3-10-30-19-11-17(6-9-21(19)34-13-22(30)32)20(31)12-29-14-28-25-24(26(29)33)23(15(2)35-25)16-4-7-18(27)8-5-16/h3-9,11,14H,1,10,12-13H2,2H3
InChIKeyFLMPLZFWTHYDDR-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.37
Rot. Bonds6

About 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

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 (PubChem CID 23408526) has the molecular formula C26H20FN3O4S and a molecular weight of 489.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID23408526
Molecular FormulaC26H20FN3O4S
Molecular Weight489.53 g/mol
Exact Mass489.12
IUPAC Name6-[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(C)c(-c5ccc(F)cc5)c4c3=O)cc21
InChIInChI=1S/C26H20FN3O4S/c1-3-10-30-19-11-17(6-9-21(19)34-13-22(30)32)20(31)12-29-14-28-25-24(26(29)33)23(15(2)35-25)16-4-7-18(27)8-5-16/h3-9,11,14H,1,10,12-13H2,2H3
InChIKeyFLMPLZFWTHYDDR-UHFFFAOYSA-N
XLogP4.37
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 23408544
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-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 23408591
cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 23408543
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-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408463
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 8635039
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456747
6-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 23408920
4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one
CID 23408289
5-(4-fluorophenyl)-6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)thieno[2,3-d]pyrimidin-4-one
CID 1088936
2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23408305

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(C)c(-c5ccc(F)cc5)c4c3=O)cc21.
What is the InChIKey of 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?
The InChIKey is FLMPLZFWTHYDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O4S/c1-3-10-30-19-11-17(6-9-21(19)34-13-22(30)32)20(31)12-29-14-28-25-24(26(29)33)23(15(2)35-25)16-4-7-18(27)8-5-16/h3-9,11,14H,1,10,12-13H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 489.53 g/mol, XLogP of 4.37, 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)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).