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

C22H23N3O6S — CID 46684948

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

ethyl 4-amino-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 46684948) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is ethyl 4-amino-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-amino-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 46684948
• Molecular Formula: C22H23N3O6S
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.13
• IUPAC Name: ethyl 4-amino-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(COC(=O)/C=C/c3cccc(OC)c3OC)nc(N)c2c1C
• InChI: InChI=1S/C22H23N3O6S/c1-5-30-22(27)19-12(2)17-20(23)24-15(25-21(17)32-19)11-31-16(26)10-9-13-7-6-8-14(28-3)18(13)29-4/h6-10H,5,11H2,1-4H3,(H2,23,24,25)/b10-9+
• InChIKey: LXZAZILYWMENAP-MDZDMXLPSA-N
• XLogP: 3.53
• TPSA: 122.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	3.53
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-(2,3-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 4-amino-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 46684948) is ethyl 4-amino-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 4-amino-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(COC(=O)/C=C/c3cccc(OC)c3OC)nc(N)c2c1C.

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

The InChIKey is LXZAZILYWMENAP-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-5-30-22(27)19-12(2)17-20(23)24-15(25-21(17)32-19)11-31-16(26)10-9-13-7-6-8-14(28-3)18(13)29-4/h6-10H,5,11H2,1-4H3,(H2,23,24,25)/b10-9+.

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

ethyl 4-amino-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 3.53, 8 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-(2,3-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46684948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).