N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

C20H19N3O4S — CID 4825943

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19N3O4S/c1-12(18(24)21-13-7-8-16-17(11-13)27-10-9-26-16)28-20-22-15-6-4-3-5-14(15)19(25)23(20)2/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)
InChIKeyRAJGCUXPYGMAEZ-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.82
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (PubChem CID 4825943) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
PubChem CID4825943
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19N3O4S/c1-12(18(24)21-13-7-8-16-17(11-13)27-10-9-26-16)28-20-22-15-6-4-3-5-14(15)19(25)23(20)2/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)
InChIKeyRAJGCUXPYGMAEZ-UHFFFAOYSA-N
XLogP2.82
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (CID 4825943) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is CC(Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is RAJGCUXPYGMAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12(18(24)21-13-7-8-16-17(11-13)27-10-9-26-16)28-20-22-15-6-4-3-5-14(15)19(25)23(20)2/h3-8,11-12H,9-10H2,1-2H3,(H,21,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 397.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 4825943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).