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

C25H22ClN3O5S — CID 134132930

IUPAC[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclopropyl] 2-aminoacetate
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(OC(=O)CN)CC1
InChIInChI=1S/C25H22ClN3O5S/c1-32-20-10-17(6-7-19(20)33-13-25(8-9-25)34-22(30)12-27)29-14-28-18-11-21(35-23(18)24(29)31)15-2-4-16(26)5-3-15/h2-7,10-11,14H,8-9,12-13,27H2,1H3
InChIKeyBKMREUCHQDCJSY-UHFFFAOYSA-N
MW511.99 g/mol
LogP4.19
Rot. Bonds8

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

[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclopropyl] 2-aminoacetate (PubChem CID 134132930) has the molecular formula C25H22ClN3O5S and a molecular weight of 511.99 g/mol. Its IUPAC name is [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclopropyl] 2-aminoacetate.

Molecular Properties

Compound Name[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclopropyl] 2-aminoacetate
PubChem CID134132930
Molecular FormulaC25H22ClN3O5S
Molecular Weight511.99 g/mol
Exact Mass511.10
IUPAC Name[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclopropyl] 2-aminoacetate
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(OC(=O)CN)CC1
InChIInChI=1S/C25H22ClN3O5S/c1-32-20-10-17(6-7-19(20)33-13-25(8-9-25)34-22(30)12-27)29-14-28-18-11-21(35-23(18)24(29)31)15-2-4-16(26)5-3-15/h2-7,10-11,14H,8-9,12-13,27H2,1H3
InChIKeyBKMREUCHQDCJSY-UHFFFAOYSA-N
XLogP4.19
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclopropyl] 2-aminoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]cyclopropyl] 2-aminoacetate?
The IUPAC name of [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclopropyl] 2-aminoacetate (CID 134132930) is [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclopropyl] 2-aminoacetate.
What is the SMILES notation for [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclopropyl] 2-aminoacetate?
The canonical SMILES for [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclopropyl] 2-aminoacetate is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(OC(=O)CN)CC1.
What is the InChIKey of [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclopropyl] 2-aminoacetate?
The InChIKey is BKMREUCHQDCJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S/c1-32-20-10-17(6-7-19(20)33-13-25(8-9-25)34-22(30)12-27)29-14-28-18-11-21(35-23(18)24(29)31)15-2-4-16(26)5-3-15/h2-7,10-11,14H,8-9,12-13,27H2,1H3.
What are the key properties of [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclopropyl] 2-aminoacetate?
[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclopropyl] 2-aminoacetate has a molecular weight of 511.99 g/mol, XLogP of 4.19, 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]cyclopropyl] 2-aminoacetate is sourced from PubChem (CID 134132930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).