6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one

C25H21N3O4S — CID 23408712

IUPAC6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCCc1ccc(-c2csc3ncn(CC(=O)c4ccc5c(c4)NC(=O)C(C)O5)c(=O)c23)cc1
InChIInChI=1S/C25H21N3O4S/c1-3-15-4-6-16(7-5-15)18-12-33-24-22(18)25(31)28(13-26-24)11-20(29)17-8-9-21-19(10-17)27-23(30)14(2)32-21/h4-10,12-14H,3,11H2,1-2H3,(H,27,30)
InChIKeyBIMZVWLGZOFHQJ-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.29
Rot. Bonds5

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

6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 23408712) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID23408712
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCCc1ccc(-c2csc3ncn(CC(=O)c4ccc5c(c4)NC(=O)C(C)O5)c(=O)c23)cc1
InChIInChI=1S/C25H21N3O4S/c1-3-15-4-6-16(7-5-15)18-12-33-24-22(18)25(31)28(13-26-24)11-20(29)17-8-9-21-19(10-17)27-23(30)14(2)32-21/h4-10,12-14H,3,11H2,1-2H3,(H,27,30)
InChIKeyBIMZVWLGZOFHQJ-UHFFFAOYSA-N
XLogP4.29
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 41155730
3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 20999101
5-(4-ethylphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708377
2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 23408639
5-(4-fluorophenyl)-3-[2-oxo-2-(4-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 7629294
6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 23408832
3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 40913892
6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408463
N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40874829
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673676
5-(4-ethoxyphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708384

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 23408712) is 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one is CCc1ccc(-c2csc3ncn(CC(=O)c4ccc5c(c4)NC(=O)C(C)O5)c(=O)c23)cc1.
What is the InChIKey of 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is BIMZVWLGZOFHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-3-15-4-6-16(7-5-15)18-12-33-24-22(18)25(31)28(13-26-24)11-20(29)17-8-9-21-19(10-17)27-23(30)14(2)32-21/h4-10,12-14H,3,11H2,1-2H3,(H,27,30).
What are the key properties of 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 459.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).