N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide

C17H15N3O3S — CID 167996902

IUPACN-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide
SMILESCOc1cccc(NC(=O)CN2C(=O)C3C=CC=CC3=NC2=S)c1
InChIInChI=1S/C17H15N3O3S/c1-23-12-6-4-5-11(9-12)18-15(21)10-20-16(22)13-7-2-3-8-14(13)19-17(20)24/h2-9,13H,10H2,1H3,(H,18,21)
InChIKeyVQBXRZHQBRHQMK-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.94
Rot. Bonds4

About N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide

N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide (PubChem CID 167996902) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide
PubChem CID167996902
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC NameN-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide
SMILESCOc1cccc(NC(=O)CN2C(=O)C3C=CC=CC3=NC2=S)c1
InChIInChI=1S/C17H15N3O3S/c1-23-12-6-4-5-11(9-12)18-15(21)10-20-16(22)13-7-2-3-8-14(13)19-17(20)24/h2-9,13H,10H2,1H3,(H,18,21)
InChIKeyVQBXRZHQBRHQMK-UHFFFAOYSA-N
XLogP1.94
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)acetamide
CID 7952292
2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 41089956
2-(2,5-dimethylpyrrol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 21383169
methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
CID 74534557
N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504678
2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 60911842
2-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 19517730
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide
CID 55344146
2-(hydroxyamino)-N-(3-methoxyphenyl)acetamide
CID 12611733
2-[(3R)-3-hydroxy-2-oxo-3-phenylindol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 95095552
2-[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 47092837

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide (CID 167996902) is N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide is COc1cccc(NC(=O)CN2C(=O)C3C=CC=CC3=NC2=S)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
The InChIKey is VQBXRZHQBRHQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-23-12-6-4-5-11(9-12)18-15(21)10-20-16(22)13-7-2-3-8-14(13)19-17(20)24/h2-9,13H,10H2,1H3,(H,18,21).
What are the key properties of N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide has a molecular weight of 341.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide is sourced from PubChem (CID 167996902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).