[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate

C25H24ClN3O5S — CID 122180707

IUPAC[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)OC(=O)CN
InChIInChI=1S/C25H24ClN3O5S/c1-25(2,34-22(30)12-27)13-33-19-9-8-17(10-20(19)32-3)29-14-28-18-11-21(35-23(18)24(29)31)15-4-6-16(26)7-5-15/h4-11,14H,12-13,27H2,1-3H3
InChIKeyZYBWJSGMCOVTSU-UHFFFAOYSA-N
MW514.00 g/mol
LogP4.44
Rot. Bonds8

About [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate

[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate (PubChem CID 122180707) has the molecular formula C25H24ClN3O5S and a molecular weight of 514.00 g/mol. Its IUPAC name is [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate.

Molecular Properties

Compound Name[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
PubChem CID122180707
Molecular FormulaC25H24ClN3O5S
Molecular Weight514.00 g/mol
Exact Mass513.11
IUPAC Name[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)OC(=O)CN
InChIInChI=1S/C25H24ClN3O5S/c1-25(2,34-22(30)12-27)13-33-19-9-8-17(10-20(19)32-3)29-14-28-18-11-21(35-23(18)24(29)31)15-4-6-16(26)7-5-15/h4-11,14H,12-13,27H2,1-3H3
InChIKeyZYBWJSGMCOVTSU-UHFFFAOYSA-N
XLogP4.44
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?
The IUPAC name of [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate (CID 122180707) is [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate.
What is the SMILES notation for [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?
The canonical SMILES for [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)OC(=O)CN.
What is the InChIKey of [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?
The InChIKey is ZYBWJSGMCOVTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c1-25(2,34-22(30)12-27)13-33-19-9-8-17(10-20(19)32-3)29-14-28-18-11-21(35-23(18)24(29)31)15-4-6-16(26)7-5-15/h4-11,14H,12-13,27H2,1-3H3.
What are the key properties of [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?
[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate has a molecular weight of 514.00 g/mol, XLogP of 4.44, 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]-2-methylpropan-2-yl] 2-aminoacetate is sourced from PubChem (CID 122180707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).