[3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate

C25H22ClN3O6S — CID 134137040

IUPAC[3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(OC(=O)CN)COC1
InChIInChI=1S/C25H22ClN3O6S/c1-32-20-8-17(6-7-19(20)34-13-25(11-33-12-25)35-22(30)10-27)29-14-28-18-9-21(36-23(18)24(29)31)15-2-4-16(26)5-3-15/h2-9,14H,10-13,27H2,1H3
InChIKeyTVQXZEIDEVLOCL-UHFFFAOYSA-N
MW527.99 g/mol
LogP3.43
Rot. Bonds8

About [3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate

[3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate (PubChem CID 134137040) has the molecular formula C25H22ClN3O6S and a molecular weight of 527.99 g/mol. Its IUPAC name is [3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate.

Molecular Properties

Compound Name[3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate
PubChem CID134137040
Molecular FormulaC25H22ClN3O6S
Molecular Weight527.99 g/mol
Exact Mass527.09
IUPAC Name[3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(OC(=O)CN)COC1
InChIInChI=1S/C25H22ClN3O6S/c1-32-20-8-17(6-7-19(20)34-13-25(11-33-12-25)35-22(30)10-27)29-14-28-18-9-21(36-23(18)24(29)31)15-2-4-16(26)5-3-15/h2-9,14H,10-13,27H2,1H3
InChIKeyTVQXZEIDEVLOCL-UHFFFAOYSA-N
XLogP3.43
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.99
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate?
The IUPAC name of [3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate (CID 134137040) is [3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate.
What is the SMILES notation for [3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate?
The canonical SMILES for [3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(OC(=O)CN)COC1.
What is the InChIKey of [3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate?
The InChIKey is TVQXZEIDEVLOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O6S/c1-32-20-8-17(6-7-19(20)34-13-25(11-33-12-25)35-22(30)10-27)29-14-28-18-9-21(36-23(18)24(29)31)15-2-4-16(26)5-3-15/h2-9,14H,10-13,27H2,1H3.
What are the key properties of [3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate?
[3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate has a molecular weight of 527.99 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]oxetan-3-yl] 2-aminoacetate is sourced from PubChem (CID 134137040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).