2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide

C27H26N4O4S — CID 3513362

About 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide

2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 3513362) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
• PubChem CID: 3513362
• Molecular Formula: C27H26N4O4S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.17
• IUPAC Name: 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
• SMILES: CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2COc3ccccc3O2)cc1
• InChI: InChI=1S/C27H26N4O4S/c1-30(2)19-13-11-18(12-14-19)28-25(32)17-36-27-29-22-8-4-3-7-21(22)26(33)31(27)15-20-16-34-23-9-5-6-10-24(23)35-20/h3-14,20H,15-17H2,1-2H3,(H,28,32)
• InChIKey: OEMWZDWRMRUMKP-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?

The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide (CID 3513362) is 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide.

What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?

The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2COc3ccccc3O2)cc1.

What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?

The InChIKey is OEMWZDWRMRUMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-30(2)19-13-11-18(12-14-19)28-25(32)17-36-27-29-22-8-4-3-7-21(22)26(33)31(27)15-20-16-34-23-9-5-6-10-24(23)35-20/h3-14,20H,15-17H2,1-2H3,(H,28,32).

What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?

2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 502.60 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 3513362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).