2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide

C20H20N4O3S — CID 163408939

IUPAC2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(/C(C)=N/O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H20N4O3S/c1-3-24-19(26)16-6-4-5-7-17(16)22-20(24)28-12-18(25)21-15-10-8-14(9-11-15)13(2)23-27/h4-11,27H,3,12H2,1-2H3,(H,21,25)/b23-13+
InChIKeyWORLRVQQJCNIKI-YDZHTSKRSA-N
MW396.47 g/mol
LogP3.35
Rot. Bonds6

About 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide

2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide (PubChem CID 163408939) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide
PubChem CID163408939
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(/C(C)=N/O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H20N4O3S/c1-3-24-19(26)16-6-4-5-7-17(16)22-20(24)28-12-18(25)21-15-10-8-14(9-11-15)13(2)23-27/h4-11,27H,3,12H2,1-2H3,(H,21,25)/b23-13+
InChIKeyWORLRVQQJCNIKI-YDZHTSKRSA-N
XLogP3.35
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7858126
2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 23101030
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 46370273
3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 23832964
N-(2,6-dimethylphenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1143660
2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 6489117
4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 2417850
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 7907181
N-(2,6-dichlorophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7876168
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
N-(2,5-dimethylphenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1162800

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide?
The IUPAC name of 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide (CID 163408939) is 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide.
What is the SMILES notation for 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide?
The canonical SMILES for 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide is CCn1c(SCC(=O)Nc2ccc(/C(C)=N/O)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide?
The InChIKey is WORLRVQQJCNIKI-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-3-24-19(26)16-6-4-5-7-17(16)22-20(24)28-12-18(25)21-15-10-8-14(9-11-15)13(2)23-27/h4-11,27H,3,12H2,1-2H3,(H,21,25)/b23-13+.
What are the key properties of 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide?
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide is sourced from PubChem (CID 163408939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).