N-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide

C21H17NO5S — CID 46225352

IUPACN-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide
SMILESCSc1ccc(C2=C(c3ccc(N(C(C)=O)C(C)=O)cc3)C(=O)OC2=O)cc1
InChIInChI=1S/C21H17NO5S/c1-12(23)22(13(2)24)16-8-4-14(5-9-16)18-19(21(26)27-20(18)25)15-6-10-17(28-3)11-7-15/h4-11H,1-3H3
InChIKeyQEVRUINEFGRQAL-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.30
Rot. Bonds4

About N-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide

N-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide (PubChem CID 46225352) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide
PubChem CID46225352
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC NameN-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide
SMILESCSc1ccc(C2=C(c3ccc(N(C(C)=O)C(C)=O)cc3)C(=O)OC2=O)cc1
InChIInChI=1S/C21H17NO5S/c1-12(23)22(13(2)24)16-8-4-14(5-9-16)18-19(21(26)27-20(18)25)15-6-10-17(28-3)11-7-15/h4-11H,1-3H3
InChIKeyQEVRUINEFGRQAL-UHFFFAOYSA-N
XLogP3.30
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide?
The IUPAC name of N-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide (CID 46225352) is N-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide.
What is the SMILES notation for N-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide?
The canonical SMILES for N-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide is CSc1ccc(C2=C(c3ccc(N(C(C)=O)C(C)=O)cc3)C(=O)OC2=O)cc1.
What is the InChIKey of N-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide?
The InChIKey is QEVRUINEFGRQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c1-12(23)22(13(2)24)16-8-4-14(5-9-16)18-19(21(26)27-20(18)25)15-6-10-17(28-3)11-7-15/h4-11H,1-3H3.
What are the key properties of N-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide?
N-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide has a molecular weight of 395.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide is sourced from PubChem (CID 46225352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).