N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C22H22N4O5S2 — CID 2514565

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 2514565) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 2514565
• Molecular Formula: C22H22N4O5S2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.10
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2sc(CC)cc2c1=O
• InChI: InChI=1S/C22H22N4O5S2/c1-3-7-26-20(28)15-11-14(4-2)33-19(15)25-22(26)32-12-18(27)24-21(29)23-13-5-6-16-17(10-13)31-9-8-30-16/h3,5-6,10-11H,1,4,7-9,12H2,2H3,(H2,23,24,27,29)
• InChIKey: SNDRCFJWKXXJSF-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 2514565) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2sc(CC)cc2c1=O.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The InChIKey is SNDRCFJWKXXJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-3-7-26-20(28)15-11-14(4-2)33-19(15)25-22(26)32-12-18(27)24-21(29)23-13-5-6-16-17(10-13)31-9-8-30-16/h3,5-6,10-11H,1,4,7-9,12H2,2H3,(H2,23,24,27,29).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 486.58 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2514565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).