N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

C22H25N3O3S — CID 24535994

IUPACN-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCCOc1ccc(NC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C22H25N3O3S/c1-2-28-17-13-11-16(12-14-17)23-20(26)10-4-3-7-15-25-21(27)18-8-5-6-9-19(18)24-22(25)29/h5-6,8-9,11-14H,2-4,7,10,15H2,1H3,(H,23,26)(H,24,29)
InChIKeyNPKXSTFYJCFCBY-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.66
Rot. Bonds9

About N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (PubChem CID 24535994) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
PubChem CID24535994
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCCOc1ccc(NC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C22H25N3O3S/c1-2-28-17-13-11-16(12-14-17)23-20(26)10-4-3-7-15-25-21(27)18-8-5-6-9-19(18)24-22(25)29/h5-6,8-9,11-14H,2-4,7,10,15H2,1H3,(H,23,26)(H,24,29)
InChIKeyNPKXSTFYJCFCBY-UHFFFAOYSA-N
XLogP4.66
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 27823112
N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 46672454
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide
CID 112803513
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
CID 4091041
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43043606
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 30550914
N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 31218879
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 56543554
ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate
CID 24553986

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The IUPAC name of N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (CID 24535994) is N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is CCOc1ccc(NC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The InChIKey is NPKXSTFYJCFCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-2-28-17-13-11-16(12-14-17)23-20(26)10-4-3-7-15-25-21(27)18-8-5-6-9-19(18)24-22(25)29/h5-6,8-9,11-14H,2-4,7,10,15H2,1H3,(H,23,26)(H,24,29).
What are the key properties of N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide has a molecular weight of 411.53 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 24535994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).