N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C21H23N3O2S — CID 46564116

IUPACN-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCc1ccc(C)c(C(C)NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C21H23N3O2S/c1-13-8-9-14(2)17(12-13)15(3)22-19(25)10-11-24-20(26)16-6-4-5-7-18(16)23-21(24)27/h4-9,12,15H,10-11H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyFJJPJHYXPVBKGY-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.94
Rot. Bonds5

About N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 46564116) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID46564116
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCc1ccc(C)c(C(C)NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C21H23N3O2S/c1-13-8-9-14(2)17(12-13)15(3)22-19(25)10-11-24-20(26)16-6-4-5-7-18(16)23-21(24)27/h4-9,12,15H,10-11H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyFJJPJHYXPVBKGY-UHFFFAOYSA-N
XLogP3.94
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 46564116) is N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is Cc1ccc(C)c(C(C)NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)c1.
What is the InChIKey of N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is FJJPJHYXPVBKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13-8-9-14(2)17(12-13)15(3)22-19(25)10-11-24-20(26)16-6-4-5-7-18(16)23-21(24)27/h4-9,12,15H,10-11H2,1-3H3,(H,22,25)(H,23,27).
What are the key properties of N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 381.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 46564116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).