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

C25H21N3O4S — CID 23408639

IUPAC2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2csc3ncn(C(C)C(=O)c4ccc5c(c4)NC(=O)C(C)O5)c(=O)c23)cc1
InChIInChI=1S/C25H21N3O4S/c1-13-4-6-16(7-5-13)18-11-33-24-21(18)25(31)28(12-26-24)14(2)22(29)17-8-9-20-19(10-17)27-23(30)15(3)32-20/h4-12,14-15H,1-3H3,(H,27,30)
InChIKeyVZMSSDFOKGEWAF-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.60
Rot. Bonds4

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

2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 23408639) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID23408639
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2csc3ncn(C(C)C(=O)c4ccc5c(c4)NC(=O)C(C)O5)c(=O)c23)cc1
InChIInChI=1S/C25H21N3O4S/c1-13-4-6-16(7-5-13)18-11-33-24-21(18)25(31)28(12-26-24)14(2)22(29)17-8-9-20-19(10-17)27-23(30)15(3)32-20/h4-12,14-15H,1-3H3,(H,27,30)
InChIKeyVZMSSDFOKGEWAF-UHFFFAOYSA-N
XLogP4.60
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one (CID 23408639) is 2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one is Cc1ccc(-c2csc3ncn(C(C)C(=O)c4ccc5c(c4)NC(=O)C(C)O5)c(=O)c23)cc1.
What is the InChIKey of 2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VZMSSDFOKGEWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-13-4-6-16(7-5-13)18-11-33-24-21(18)25(31)28(12-26-24)14(2)22(29)17-8-9-20-19(10-17)27-23(30)15(3)32-20/h4-12,14-15H,1-3H3,(H,27,30).
What are the key properties of 2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one?
2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 459.53 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).