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

C21H17N3O4S — CID 11611180

IUPACN-[3-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cccc(Cn3c(=O)n(O)c(=O)c4sccc43)c2)c1
InChIInChI=1S/C21H17N3O4S/c1-13(25)22-17-7-3-6-16(11-17)15-5-2-4-14(10-15)12-23-18-8-9-29-19(18)20(26)24(28)21(23)27/h2-11,28H,12H2,1H3,(H,22,25)
InChIKeyNZMGQXQQSAFNLL-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.14
Rot. Bonds4

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

N-[3-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]phenyl]acetamide (PubChem CID 11611180) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[3-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]phenyl]acetamide
PubChem CID11611180
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC NameN-[3-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cccc(Cn3c(=O)n(O)c(=O)c4sccc43)c2)c1
InChIInChI=1S/C21H17N3O4S/c1-13(25)22-17-7-3-6-16(11-17)15-5-2-4-14(10-15)12-23-18-8-9-29-19(18)20(26)24(28)21(23)27/h2-11,28H,12H2,1H3,(H,22,25)
InChIKeyNZMGQXQQSAFNLL-UHFFFAOYSA-N
XLogP3.14
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.14
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 N-[3-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]phenyl]acetamide (CID 11611180) is N-[3-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]phenyl]acetamide is CC(=O)Nc1cccc(-c2cccc(Cn3c(=O)n(O)c(=O)c4sccc43)c2)c1.
What is the InChIKey of N-[3-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]phenyl]acetamide?
The InChIKey is NZMGQXQQSAFNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-13(25)22-17-7-3-6-16(11-17)15-5-2-4-14(10-15)12-23-18-8-9-29-19(18)20(26)24(28)21(23)27/h2-11,28H,12H2,1H3,(H,22,25).
What are the key properties of N-[3-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]phenyl]acetamide?
N-[3-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]phenyl]acetamide has a molecular weight of 407.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(3-hydroxy-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)methyl]phenyl]phenyl]acetamide is sourced from PubChem (CID 11611180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).