N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

C24H21N3O4S2 — CID 60548972

About N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 60548972) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
• PubChem CID: 60548972
• Molecular Formula: C24H21N3O4S2
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.10
• IUPAC Name: N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
• SMILES: O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NC(c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C24H21N3O4S2/c28-20(26-22(14-3-4-14)15-5-6-17-18(10-15)31-8-7-30-17)11-27-13-25-23-21(24(27)29)16(12-33-23)19-2-1-9-32-19/h1-2,5-6,9-10,12-14,22H,3-4,7-8,11H2,(H,26,28)
• InChIKey: KGNQFBNETSTCTL-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?

The IUPAC name of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 60548972) is N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.

What is the SMILES notation for N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?

The canonical SMILES for N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NC(c1ccc2c(c1)OCCO2)C1CC1.

What is the InChIKey of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?

The InChIKey is KGNQFBNETSTCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c28-20(26-22(14-3-4-14)15-5-6-17-18(10-15)31-8-7-30-17)11-27-13-25-23-21(24(27)29)16(12-33-23)19-2-1-9-32-19/h1-2,5-6,9-10,12-14,22H,3-4,7-8,11H2,(H,26,28).

What are the key properties of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?

N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 479.58 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 60548972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).