ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C21H19N3O6S — CID 41479155

About ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 41479155) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 41479155
• Molecular Formula: C21H19N3O6S
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.10
• IUPAC Name: ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(COC(=O)/C=C/c3ccc4c(c3)OCO4)nc(N)c2c1C
• InChI: InChI=1S/C21H19N3O6S/c1-3-27-21(26)18-11(2)17-19(22)23-15(24-20(17)31-18)9-28-16(25)7-5-12-4-6-13-14(8-12)30-10-29-13/h4-8H,3,9-10H2,1-2H3,(H2,22,23,24)/b7-5+
• InChIKey: CFCIGDOUVGKERX-FNORWQNLSA-N
• XLogP: 3.24
• TPSA: 122.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 41479155) is ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(COC(=O)/C=C/c3ccc4c(c3)OCO4)nc(N)c2c1C.

What is the InChIKey of ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is CFCIGDOUVGKERX-FNORWQNLSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-3-27-21(26)18-11(2)17-19(22)23-15(24-20(17)31-18)9-28-16(25)7-5-12-4-6-13-14(8-12)30-10-29-13/h4-8H,3,9-10H2,1-2H3,(H2,22,23,24)/b7-5+.

What are the key properties of ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 41479155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).