ethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate

C36H30FN3O4S2 — CID 90790229

IUPACethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(-c3c(C)nc(-c4cccc(F)c4OCc4ccccc4)n(CCc4ccccc4)c3=O)s2)s1
InChIInChI=1S/C36H30FN3O4S2/c1-3-43-36(42)30-21-38-34(46-30)29-18-17-28(45-29)31-23(2)39-33(40(35(31)41)20-19-24-11-6-4-7-12-24)26-15-10-16-27(37)32(26)44-22-25-13-8-5-9-14-25/h4-18,21H,3,19-20,22H2,1-2H3
InChIKeyRUJGAWHUUXMKEL-UHFFFAOYSA-N
MW651.79 g/mol
LogP8.21
Rot. Bonds11

About ethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 90790229) has the molecular formula C36H30FN3O4S2 and a molecular weight of 651.79 g/mol. Its IUPAC name is ethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID90790229
Molecular FormulaC36H30FN3O4S2
Molecular Weight651.79 g/mol
Exact Mass651.17
IUPAC Nameethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(-c3c(C)nc(-c4cccc(F)c4OCc4ccccc4)n(CCc4ccccc4)c3=O)s2)s1
InChIInChI=1S/C36H30FN3O4S2/c1-3-43-36(42)30-21-38-34(46-30)29-18-17-28(45-29)31-23(2)39-33(40(35(31)41)20-19-24-11-6-4-7-12-24)26-15-10-16-27(37)32(26)44-22-25-13-8-5-9-14-25/h4-18,21H,3,19-20,22H2,1-2H3
InChIKeyRUJGAWHUUXMKEL-UHFFFAOYSA-N
XLogP8.21
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.79
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate 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 ethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate (CID 90790229) is ethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(-c3c(C)nc(-c4cccc(F)c4OCc4ccccc4)n(CCc4ccccc4)c3=O)s2)s1.
What is the InChIKey of ethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is RUJGAWHUUXMKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN3O4S2/c1-3-43-36(42)30-21-38-34(46-30)29-18-17-28(45-29)31-23(2)39-33(40(35(31)41)20-19-24-11-6-4-7-12-24)26-15-10-16-27(37)32(26)44-22-25-13-8-5-9-14-25/h4-18,21H,3,19-20,22H2,1-2H3.
What are the key properties of ethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 651.79 g/mol, XLogP of 8.21, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90790229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).