ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate

C35H37ClN4O6S — CID 140678088

About ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate

ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate (PubChem CID 140678088) has the molecular formula C35H37ClN4O6S and a molecular weight of 677.22 g/mol. Its IUPAC name is ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate
• PubChem CID: 140678088
• Molecular Formula: C35H37ClN4O6S
• Molecular Weight: 677.22 g/mol
• Exact Mass: 676.21
• IUPAC Name: ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate
• SMILES: CCOC(=O)[C@@H](Cc1ccccc1O)Oc1ncnc2sc(-c3ccco3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12
• InChI: InChI=1S/C35H37ClN4O6S/c1-4-43-35(42)28(20-23-8-5-6-9-25(23)41)46-33-30-29(32(27-10-7-18-44-27)47-34(30)38-21-37-33)24-11-12-26(31(36)22(24)2)45-19-17-40-15-13-39(3)14-16-40/h5-12,18,21,28,41H,4,13-17,19-20H2,1-3H3/t28-/m1/s1
• InChIKey: FMNGPBCBMUUXCR-MUUNZHRXSA-N
• XLogP: 6.47
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.22
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate?

The IUPAC name of ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate (CID 140678088) is ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate.

What is the SMILES notation for ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate?

The canonical SMILES for ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate is CCOC(=O)[C@@H](Cc1ccccc1O)Oc1ncnc2sc(-c3ccco3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12.

What is the InChIKey of ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate?

The InChIKey is FMNGPBCBMUUXCR-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H37ClN4O6S/c1-4-43-35(42)28(20-23-8-5-6-9-25(23)41)46-33-30-29(32(27-10-7-18-44-27)47-34(30)38-21-37-33)24-11-12-26(31(36)22(24)2)45-19-17-40-15-13-39(3)14-16-40/h5-12,18,21,28,41H,4,13-17,19-20H2,1-3H3/t28-/m1/s1.

What are the key properties of ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate?

ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate has a molecular weight of 677.22 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate is sourced from PubChem (CID 140678088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).