4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide

C26H27N3O4S — CID 12004794

IUPAC4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccc(C)cc3C)c2=O)cc1
InChIInChI=1S/C26H27N3O4S/c1-17-6-7-19(18(2)15-17)16-29-22-12-14-34-24(22)25(31)28(26(29)32)13-4-5-23(30)27-20-8-10-21(33-3)11-9-20/h6-12,14-15H,4-5,13,16H2,1-3H3,(H,27,30)
InChIKeyQZTKJYFWTGPKQF-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.32
Rot. Bonds8

About 4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide

4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide (PubChem CID 12004794) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound Name4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide
PubChem CID12004794
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccc(C)cc3C)c2=O)cc1
InChIInChI=1S/C26H27N3O4S/c1-17-6-7-19(18(2)15-17)16-29-22-12-14-34-24(22)25(31)28(26(29)32)13-4-5-23(30)27-20-8-10-21(33-3)11-9-20/h6-12,14-15H,4-5,13,16H2,1-3H3,(H,27,30)
InChIKeyQZTKJYFWTGPKQF-UHFFFAOYSA-N
XLogP4.32
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide?
The IUPAC name of 4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide (CID 12004794) is 4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide.
What is the SMILES notation for 4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide?
The canonical SMILES for 4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide is COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccc(C)cc3C)c2=O)cc1.
What is the InChIKey of 4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide?
The InChIKey is QZTKJYFWTGPKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-17-6-7-19(18(2)15-17)16-29-22-12-14-34-24(22)25(31)28(26(29)32)13-4-5-23(30)27-20-8-10-21(33-3)11-9-20/h6-12,14-15H,4-5,13,16H2,1-3H3,(H,27,30).
What are the key properties of 4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide?
4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide has a molecular weight of 477.59 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 12004794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).