4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide

C20H15N3O4S — CID 11654052

IUPAC4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2cccc(Cn3c(=O)n(O)c(=O)c4sccc43)c2)cc1
InChIInChI=1S/C20H15N3O4S/c21-18(24)14-6-4-13(5-7-14)15-3-1-2-12(10-15)11-22-16-8-9-28-17(16)19(25)23(27)20(22)26/h1-10,27H,11H2,(H2,21,24)
InChIKeyVQEJSOSSYFEKGH-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.28
Rot. Bonds4

About 4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide

4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide (PubChem CID 11654052) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide
PubChem CID11654052
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2cccc(Cn3c(=O)n(O)c(=O)c4sccc43)c2)cc1
InChIInChI=1S/C20H15N3O4S/c21-18(24)14-6-4-13(5-7-14)15-3-1-2-12(10-15)11-22-16-8-9-28-17(16)19(25)23(27)20(22)26/h1-10,27H,11H2,(H2,21,24)
InChIKeyVQEJSOSSYFEKGH-UHFFFAOYSA-N
XLogP2.28
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide (CID 11654052) is 4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide is NC(=O)c1ccc(-c2cccc(Cn3c(=O)n(O)c(=O)c4sccc43)c2)cc1.
What is the InChIKey of 4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide?
The InChIKey is VQEJSOSSYFEKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c21-18(24)14-6-4-13(5-7-14)15-3-1-2-12(10-15)11-22-16-8-9-28-17(16)19(25)23(27)20(22)26/h1-10,27H,11H2,(H2,21,24).
What are the key properties of 4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide?
4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide has a molecular weight of 393.42 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 11654052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).