2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C25H21N3O3S — CID 1442514

IUPAC2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nc(Cc2ccccc2)nc2ccccc12)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21N3O3S/c29-24(26-18-10-11-21-22(15-18)31-13-12-30-21)16-32-25-19-8-4-5-9-20(19)27-23(28-25)14-17-6-2-1-3-7-17/h1-11,15H,12-14,16H2,(H,26,29)
InChIKeyXXRWMPPSAVOZBW-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.72
Rot. Bonds6

About 2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 1442514) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID1442514
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nc(Cc2ccccc2)nc2ccccc12)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21N3O3S/c29-24(26-18-10-11-21-22(15-18)31-13-12-30-21)16-32-25-19-8-4-5-9-20(19)27-23(28-25)14-17-6-2-1-3-7-17/h1-11,15H,12-14,16H2,(H,26,29)
InChIKeyXXRWMPPSAVOZBW-UHFFFAOYSA-N
XLogP4.72
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 1442514) is 2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is XXRWMPPSAVOZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c29-24(26-18-10-11-21-22(15-18)31-13-12-30-21)16-32-25-19-8-4-5-9-20(19)27-23(28-25)14-17-6-2-1-3-7-17/h1-11,15H,12-14,16H2,(H,26,29).
What are the key properties of 2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 443.53 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 1442514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).