2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate

C57H48Cl2F2N8O6S2 — CID 87282557

About 2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate

2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate (PubChem CID 87282557) has the molecular formula C57H48Cl2F2N8O6S2 and a molecular weight of 1114.10 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate
• PubChem CID: 87282557
• Molecular Formula: C57H48Cl2F2N8O6S2
• Molecular Weight: 1114.10 g/mol
• Exact Mass: 1112.25
• IUPAC Name: 2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate
• SMILES: CCOC(=O)c1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2cc(-c3ccc(F)cc3)sc2n1.O=C(COc1ccc(Cl)cc1)N1CCN(c2nc(-c3ccccc3)nc3sc(-c4ccc(F)cc4)cc23)CC1
• InChI: InChI=1S/C30H24ClFN4O2S.C27H24ClFN4O4S/c31-22-8-12-24(13-9-22)38-19-27(37)35-14-16-36(17-15-35)29-25-18-26(20-6-10-23(32)11-7-20)39-30(25)34-28(33-29)21-4-2-1-3-5-21;1-2-36-27(35)24-30-25(21-15-22(38-26(21)31-24)17-3-7-19(29)8-4-17)33-13-11-32(12-14-33)23(34)16-37-20-9-5-18(28)6-10-20/h1-13,18H,14-17,19H2;3-10,15H,2,11-14,16H2,1H3
• InChIKey: OQKQDRUAAFUARG-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 143.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.10
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate?

The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate (CID 87282557) is 2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate.

What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate?

The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2cc(-c3ccc(F)cc3)sc2n1.O=C(COc1ccc(Cl)cc1)N1CCN(c2nc(-c3ccccc3)nc3sc(-c4ccc(F)cc4)cc23)CC1.

What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate?

The InChIKey is OQKQDRUAAFUARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFN4O2S.C27H24ClFN4O4S/c31-22-8-12-24(13-9-22)38-19-27(37)35-14-16-36(17-15-35)29-25-18-26(20-6-10-23(32)11-7-20)39-30(25)34-28(33-29)21-4-2-1-3-5-21;1-2-36-27(35)24-30-25(21-15-22(38-26(21)31-24)17-3-7-19(29)8-4-17)33-13-11-32(12-14-33)23(34)16-37-20-9-5-18(28)6-10-20/h1-13,18H,14-17,19H2;3-10,15H,2,11-14,16H2,1H3.

What are the key properties of 2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate?

2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 1114.10 g/mol, XLogP of 11.60, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 87282557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).