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

C26H23N3O4S — CID 23408225

IUPAC6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCCc1ccc(-c2csc3ncn(C(C)C(=O)c4ccc5c(c4)N(C)C(=O)CO5)c(=O)c23)cc1
InChIInChI=1S/C26H23N3O4S/c1-4-16-5-7-17(8-6-16)19-13-34-25-23(19)26(32)29(14-27-25)15(2)24(31)18-9-10-21-20(11-18)28(3)22(30)12-33-21/h5-11,13-15H,4,12H2,1-3H3
InChIKeyROXWIZXJWROXDQ-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.49
Rot. Bonds5

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

6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 23408225) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID23408225
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCCc1ccc(-c2csc3ncn(C(C)C(=O)c4ccc5c(c4)N(C)C(=O)CO5)c(=O)c23)cc1
InChIInChI=1S/C26H23N3O4S/c1-4-16-5-7-17(8-6-16)19-13-34-25-23(19)26(32)29(14-27-25)15(2)24(31)18-9-10-21-20(11-18)28(3)22(30)12-33-21/h5-11,13-15H,4,12H2,1-3H3
InChIKeyROXWIZXJWROXDQ-UHFFFAOYSA-N
XLogP4.49
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.49
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
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-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one
CID 23408817
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
N-(2,5-dimethylphenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44638132
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
2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 23408639
N-(2,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639198
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-(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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one (CID 23408225) is 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one is CCc1ccc(-c2csc3ncn(C(C)C(=O)c4ccc5c(c4)N(C)C(=O)CO5)c(=O)c23)cc1.
What is the InChIKey of 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is ROXWIZXJWROXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-4-16-5-7-17(8-6-16)19-13-34-25-23(19)26(32)29(14-27-25)15(2)24(31)18-9-10-21-20(11-18)28(3)22(30)12-33-21/h5-11,13-15H,4,12H2,1-3H3.
What are the key properties of 6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one?
6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 473.55 g/mol, XLogP of 4.49, 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-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).