2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one

C25H21N3O4S — CID 23408817

IUPAC2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)C(C)n3cnc4scc(-c5ccccc5)c4c3=O)cc2N(C)C1=O
InChIInChI=1S/C25H21N3O4S/c1-14(22(29)17-9-10-20-19(11-17)27(3)24(30)15(2)32-20)28-13-26-23-21(25(28)31)18(12-33-23)16-7-5-4-6-8-16/h4-15H,1-3H3
InChIKeyZKNZHOARXGTJLR-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.31
Rot. Bonds4

About 2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one

2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one (PubChem CID 23408817) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one
PubChem CID23408817
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)C(C)n3cnc4scc(-c5ccccc5)c4c3=O)cc2N(C)C1=O
InChIInChI=1S/C25H21N3O4S/c1-14(22(29)17-9-10-20-19(11-17)27(3)24(30)15(2)32-20)28-13-26-23-21(25(28)31)18(12-33-23)16-7-5-4-6-8-16/h4-15H,1-3H3
InChIKeyZKNZHOARXGTJLR-UHFFFAOYSA-N
XLogP4.31
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 23408832
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
2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 23408639
6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
CID 23408225
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)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one
CID 23408341
2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one
CID 23408792
(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 7536483
N-(2-methoxyphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44638161
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
2,4-dimethyl-6-[2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100944
(2R)-N-(2,3-dimethylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7710373

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one (CID 23408817) is 2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one is CC1Oc2ccc(C(=O)C(C)n3cnc4scc(-c5ccccc5)c4c3=O)cc2N(C)C1=O.
What is the InChIKey of 2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one?
The InChIKey is ZKNZHOARXGTJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-14(22(29)17-9-10-20-19(11-17)27(3)24(30)15(2)32-20)28-13-26-23-21(25(28)31)18(12-33-23)16-7-5-4-6-8-16/h4-15H,1-3H3.
What are the key properties of 2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one?
2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one has a molecular weight of 459.53 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).