[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] (2S)-2-aminopropanoate

C27H24ClF2N3O5S — CID 44539465

About [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] (2S)-2-aminopropanoate

[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] (2S)-2-aminopropanoate (PubChem CID 44539465) has the molecular formula C27H24ClF2N3O5S and a molecular weight of 576.02 g/mol. Its IUPAC name is [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] (2S)-2-aminopropanoate.

Molecular Properties

• Compound Name: [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] (2S)-2-aminopropanoate
• PubChem CID: 44539465
• Molecular Formula: C27H24ClF2N3O5S
• Molecular Weight: 576.02 g/mol
• Exact Mass: 575.11
• IUPAC Name: [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] (2S)-2-aminopropanoate
• SMILES: COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(OC(=O)[C@H](C)N)CC(F)(F)C1
• InChI: InChI=1S/C27H24ClF2N3O5S/c1-15(31)25(35)38-26(11-27(29,30)12-26)13-37-20-8-7-18(9-21(20)36-2)33-14-32-19-10-22(39-23(19)24(33)34)16-3-5-17(28)6-4-16/h3-10,14-15H,11-13,31H2,1-2H3/t15-/m0/s1
• InChIKey: HOLZEZLXIKUDMS-HNNXBMFYSA-N
• XLogP: 5.21
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.02
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] (2S)-2-aminopropanoate?

The IUPAC name of [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] (2S)-2-aminopropanoate (CID 44539465) is [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] (2S)-2-aminopropanoate.

What is the SMILES notation for [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] (2S)-2-aminopropanoate?

The canonical SMILES for [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] (2S)-2-aminopropanoate is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(OC(=O)[C@H](C)N)CC(F)(F)C1.

What is the InChIKey of [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] (2S)-2-aminopropanoate?

The InChIKey is HOLZEZLXIKUDMS-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H24ClF2N3O5S/c1-15(31)25(35)38-26(11-27(29,30)12-26)13-37-20-8-7-18(9-21(20)36-2)33-14-32-19-10-22(39-23(19)24(33)34)16-3-5-17(28)6-4-16/h3-10,14-15H,11-13,31H2,1-2H3/t15-/m0/s1.

What are the key properties of [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] (2S)-2-aminopropanoate?

[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] (2S)-2-aminopropanoate has a molecular weight of 576.02 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] (2S)-2-aminopropanoate is sourced from PubChem (CID 44539465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).