4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate

C32H31N3O4S2 — CID 110502508

About 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate (PubChem CID 110502508) has the molecular formula C32H31N3O4S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 110502508
• Molecular Formula: C32H31N3O4S2
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.18
• IUPAC Name: 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1c(Nc2ncnc3scc(-c4ccc(C(C)C)cc4)c23)sc(C(=O)OCCc2ccccc2)c1C
• InChI: InChI=1S/C32H31N3O4S2/c1-5-38-31(36)25-20(4)27(32(37)39-16-15-21-9-7-6-8-10-21)41-30(25)35-28-26-24(17-40-29(26)34-18-33-28)23-13-11-22(12-14-23)19(2)3/h6-14,17-19H,5,15-16H2,1-4H3,(H,33,34,35)
• InChIKey: XIDMDZKEAXCUTC-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate (CID 110502508) is 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(Nc2ncnc3scc(-c4ccc(C(C)C)cc4)c23)sc(C(=O)OCCc2ccccc2)c1C.

What is the InChIKey of 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is XIDMDZKEAXCUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4S2/c1-5-38-31(36)25-20(4)27(32(37)39-16-15-21-9-7-6-8-10-21)41-30(25)35-28-26-24(17-40-29(26)34-18-33-28)23-13-11-22(12-14-23)19(2)3/h6-14,17-19H,5,15-16H2,1-4H3,(H,33,34,35).

What are the key properties of 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate?

4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 585.75 g/mol, XLogP of 8.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 110502508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).