6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one

C25H20ClN3O4S — CID 23408341

IUPAC6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(C(=O)C(C)n3cnc4scc(-c5ccc(Cl)cc5)c4c3=O)cc21
InChIInChI=1S/C25H20ClN3O4S/c1-3-28-19-10-16(6-9-20(19)33-11-21(28)30)23(31)14(2)29-13-27-24-22(25(29)32)18(12-34-24)15-4-7-17(26)8-5-15/h4-10,12-14H,3,11H2,1-2H3
InChIKeyZLZGFYGNMUPXBR-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.97
Rot. Bonds5

About 6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one

6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one (PubChem CID 23408341) has the molecular formula C25H20ClN3O4S and a molecular weight of 493.97 g/mol. Its IUPAC name is 6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one
PubChem CID23408341
Molecular FormulaC25H20ClN3O4S
Molecular Weight493.97 g/mol
Exact Mass493.09
IUPAC Name6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(C(=O)C(C)n3cnc4scc(-c5ccc(Cl)cc5)c4c3=O)cc21
InChIInChI=1S/C25H20ClN3O4S/c1-3-28-19-10-16(6-9-20(19)33-11-21(28)30)23(31)14(2)29-13-27-24-22(25(29)32)18(12-34-24)15-4-7-17(26)8-5-15/h4-10,12-14H,3,11H2,1-2H3
InChIKeyZLZGFYGNMUPXBR-UHFFFAOYSA-N
XLogP4.97
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
CID 23408225
4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one
CID 23408331
6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408463
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-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 23408832
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
2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one
CID 23408817
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide
CID 44639316
2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4998804
(2S)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6922238
2,4-dimethyl-6-[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoyl]-1,4-benzoxazin-3-one
CID 23408839

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one (CID 23408341) is 6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one is CCN1C(=O)COc2ccc(C(=O)C(C)n3cnc4scc(-c5ccc(Cl)cc5)c4c3=O)cc21.
What is the InChIKey of 6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one?
The InChIKey is ZLZGFYGNMUPXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4S/c1-3-28-19-10-16(6-9-20(19)33-11-21(28)30)23(31)14(2)29-13-27-24-22(25(29)32)18(12-34-24)15-4-7-17(26)8-5-15/h4-10,12-14H,3,11H2,1-2H3.
What are the key properties of 6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one?
6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one has a molecular weight of 493.97 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).