3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide

C21H20N4O2S — CID 5054281

IUPAC3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide
SMILESO=C(CCC1Nc2c3ccccc3nc(=S)n2C1=O)NCCc1ccccc1
InChIInChI=1S/C21H20N4O2S/c26-18(22-13-12-14-6-2-1-3-7-14)11-10-17-20(27)25-19(23-17)15-8-4-5-9-16(15)24-21(25)28/h1-9,17,23H,10-13H2,(H,22,26)
InChIKeyVJLBIMYHBWHNDZ-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.34
Rot. Bonds6

About 3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide

3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide (PubChem CID 5054281) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide
PubChem CID5054281
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide
SMILESO=C(CCC1Nc2c3ccccc3nc(=S)n2C1=O)NCCc1ccccc1
InChIInChI=1S/C21H20N4O2S/c26-18(22-13-12-14-6-2-1-3-7-14)11-10-17-20(27)25-19(23-17)15-8-4-5-9-16(15)24-21(25)28/h1-9,17,23H,10-13H2,(H,22,26)
InChIKeyVJLBIMYHBWHNDZ-UHFFFAOYSA-N
XLogP3.34
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide (CID 5054281) is 3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide is O=C(CCC1Nc2c3ccccc3nc(=S)n2C1=O)NCCc1ccccc1.
What is the InChIKey of 3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide?
The InChIKey is VJLBIMYHBWHNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-18(22-13-12-14-6-2-1-3-7-14)11-10-17-20(27)25-19(23-17)15-8-4-5-9-16(15)24-21(25)28/h1-9,17,23H,10-13H2,(H,22,26).
What are the key properties of 3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide?
3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide has a molecular weight of 392.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 5054281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).