N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide

C19H17N3O3S — CID 4802162

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide
SMILESCC(Sc1ncnc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17N3O3S/c1-12(26-19-14-4-2-3-5-15(14)20-11-21-19)18(23)22-13-6-7-16-17(10-13)25-9-8-24-16/h2-7,10-12H,8-9H2,1H3,(H,22,23)
InChIKeyHJDYDKCUQGCABU-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.52
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide (PubChem CID 4802162) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide
PubChem CID4802162
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide
SMILESCC(Sc1ncnc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17N3O3S/c1-12(26-19-14-4-2-3-5-15(14)20-11-21-19)18(23)22-13-6-7-16-17(10-13)25-9-8-24-16/h2-7,10-12H,8-9H2,1H3,(H,22,23)
InChIKeyHJDYDKCUQGCABU-UHFFFAOYSA-N
XLogP3.52
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide (CID 4802162) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide is CC(Sc1ncnc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide?
The InChIKey is HJDYDKCUQGCABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12(26-19-14-4-2-3-5-15(14)20-11-21-19)18(23)22-13-6-7-16-17(10-13)25-9-8-24-16/h2-7,10-12H,8-9H2,1H3,(H,22,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide has a molecular weight of 367.43 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide is sourced from PubChem (CID 4802162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).