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

C21H22N4O4S — CID 3147386

IUPACN-(4-acetamidophenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O4S/c1-14(26)22-15-7-9-16(10-8-15)23-19(27)13-30-21-24-18-6-4-3-5-17(18)20(28)25(21)11-12-29-2/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeySPUIZQQNIVOEEA-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.73
Rot. Bonds8

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

N-(4-acetamidophenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 3147386) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID3147386
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-(4-acetamidophenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O4S/c1-14(26)22-15-7-9-16(10-8-15)23-19(27)13-30-21-24-18-6-4-3-5-17(18)20(28)25(21)11-12-29-2/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeySPUIZQQNIVOEEA-UHFFFAOYSA-N
XLogP2.73
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.73
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-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 3147386) is N-(4-acetamidophenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccccc2c1=O.
What is the InChIKey of N-(4-acetamidophenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is SPUIZQQNIVOEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-14(26)22-15-7-9-16(10-8-15)23-19(27)13-30-21-24-18-6-4-3-5-17(18)20(28)25(21)11-12-29-2/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-(4-acetamidophenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(4-acetamidophenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 426.50 g/mol, XLogP of 2.73, 8 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-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3147386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).