4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate

C59H60N10O8S2 — CID 158996481

About 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate

4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate (PubChem CID 158996481) has the molecular formula C59H60N10O8S2 and a molecular weight of 1101.32 g/mol. Its IUPAC name is 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate
• PubChem CID: 158996481
• Molecular Formula: C59H60N10O8S2
• Molecular Weight: 1101.32 g/mol
• Exact Mass: 1100.40
• IUPAC Name: 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate
• SMILES: CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CCC(=O)O)nc2s1.CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CCC(=O)OC)nc2s1
• InChI: InChI=1S/C30H31N5O4S.C29H29N5O4S/c1-3-23-19-24-27(32-30(33-28(24)40-23)31-25(36)13-14-26(37)39-2)34-15-17-35(18-16-34)29(38)22-11-9-21(10-12-22)20-7-5-4-6-8-20;1-2-22-18-23-26(31-29(32-27(23)39-22)30-24(35)12-13-25(36)37)33-14-16-34(17-15-33)28(38)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h4-12,19H,3,13-18H2,1-2H3,(H,31,32,33,36);3-11,18H,2,12-17H2,1H3,(H,36,37)(H,30,31,32,35)
• InChIKey: JQULEOXKBGKQMP-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 220.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.32
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate?

The IUPAC name of 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate (CID 158996481) is 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CCC(=O)O)nc2s1.CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CCC(=O)OC)nc2s1.

What is the InChIKey of 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate?

The InChIKey is JQULEOXKBGKQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S.C29H29N5O4S/c1-3-23-19-24-27(32-30(33-28(24)40-23)31-25(36)13-14-26(37)39-2)34-15-17-35(18-16-34)29(38)22-11-9-21(10-12-22)20-7-5-4-6-8-20;1-2-22-18-23-26(31-29(32-27(23)39-22)30-24(35)12-13-25(36)37)33-14-16-34(17-15-33)28(38)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h4-12,19H,3,13-18H2,1-2H3,(H,31,32,33,36);3-11,18H,2,12-17H2,1H3,(H,36,37)(H,30,31,32,35).

What are the key properties of 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate?

4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate has a molecular weight of 1101.32 g/mol, XLogP of 9.46, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 158996481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).