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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Related Compounds

3-Hydroxy-7-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 11507180
3-Hydroxy-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 11514445
Fen1-IN-5
CID 11611180
3-(3-Methoxy-propyl)-1-(3-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486354
3-(3-Methoxy-propyl)-1-(4-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486361
N-(2-aminophenyl)-4-((2,4-dioxo-1,2-dihydrothieno[3,2-d]pyrimidin-3(4H)-yl)methyl)benzamide
CID 10157327
N-(2-aminophenyl)-4-((1-ethyl-2,4-dioxo-1,2-dihydrothieno[3,2-d]pyrimidin-3(4H)-yl)methyl)benzamide
CID 10202306
4-[[2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]methyl]-N-hydroxybenzamide
CID 152148008
5-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-hydroxythiophene-2-carboxamide
CID 152375216
3-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 3236489
2-Sulfanylidene-3-{[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]methyl}-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-4-one
CID 4194545
3-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(4-fluorobenzyl)propanamide
CID 4582299

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).