4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide

C20H22N4O3S — CID 45166756

About 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide

4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 45166756) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 45166756
• Molecular Formula: C20H22N4O3S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.14
• IUPAC Name: 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NC(C)C)sc2ncnc(NCC3COc4ccccc4O3)c12
• InChI: InChI=1S/C20H22N4O3S/c1-11(2)24-19(25)17-12(3)16-18(22-10-23-20(16)28-17)21-8-13-9-26-14-6-4-5-7-15(14)27-13/h4-7,10-11,13H,8-9H2,1-3H3,(H,24,25)(H,21,22,23)
• InChIKey: WGBLLVDDIVFSQM-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide (CID 45166756) is 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC(C)C)sc2ncnc(NCC3COc4ccccc4O3)c12.

What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is WGBLLVDDIVFSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-11(2)24-19(25)17-12(3)16-18(22-10-23-20(16)28-17)21-8-13-9-26-14-6-4-5-7-15(14)27-13/h4-7,10-11,13H,8-9H2,1-3H3,(H,24,25)(H,21,22,23).

What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide?

4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 45166756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).