N-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H22N4O4S — CID 1272945

IUPACN-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N4O4S/c1-16(30)26-17-7-9-18(10-8-17)27-23(31)15-34-25-28-22-6-4-3-5-21(22)24(32)29(25)19-11-13-20(33-2)14-12-19/h3-14H,15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyUMNWUUWMWTVVLG-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.08
Rot. Bonds7

About N-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 1272945) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID1272945
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC NameN-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N4O4S/c1-16(30)26-17-7-9-18(10-8-17)27-23(31)15-34-25-28-22-6-4-3-5-21(22)24(32)29(25)19-11-13-20(33-2)14-12-19/h3-14H,15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyUMNWUUWMWTVVLG-UHFFFAOYSA-N
XLogP4.08
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 1272945) is N-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is UMNWUUWMWTVVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-16(30)26-17-7-9-18(10-8-17)27-23(31)15-34-25-28-22-6-4-3-5-21(22)24(32)29(25)19-11-13-20(33-2)14-12-19/h3-14H,15H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of N-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 474.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1272945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).