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

C24H23N3O4S — CID 6621364

IUPAC4-(1-benzyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H23N3O4S/c1-31-19-11-9-18(10-12-19)25-21(28)8-5-14-26-23(29)22-20(13-15-32-22)27(24(26)30)16-17-6-3-2-4-7-17/h2-4,6-7,9-13,15H,5,8,14,16H2,1H3,(H,25,28)
InChIKeyUAYOGADZICSAMA-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.70
Rot. Bonds8

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

4-(1-benzyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)butanamide (PubChem CID 6621364) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-(1-benzyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound Name4-(1-benzyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)butanamide
PubChem CID6621364
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name4-(1-benzyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H23N3O4S/c1-31-19-11-9-18(10-12-19)25-21(28)8-5-14-26-23(29)22-20(13-15-32-22)27(24(26)30)16-17-6-3-2-4-7-17/h2-4,6-7,9-13,15H,5,8,14,16H2,1H3,(H,25,28)
InChIKeyUAYOGADZICSAMA-UHFFFAOYSA-N
XLogP3.70
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)butanamide?
The IUPAC name of 4-(1-benzyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)butanamide (CID 6621364) is 4-(1-benzyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)butanamide.
What is the SMILES notation for 4-(1-benzyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)butanamide?
The canonical SMILES for 4-(1-benzyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)butanamide is COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 4-(1-benzyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)butanamide?
The InChIKey is UAYOGADZICSAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-31-19-11-9-18(10-12-19)25-21(28)8-5-14-26-23(29)22-20(13-15-32-22)27(24(26)30)16-17-6-3-2-4-7-17/h2-4,6-7,9-13,15H,5,8,14,16H2,1H3,(H,25,28).
What are the key properties of 4-(1-benzyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)butanamide?
4-(1-benzyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)butanamide has a molecular weight of 449.53 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 6621364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).