ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H31N3O6S — CID 98425246

IUPACethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N3CCOCC3)N2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C29H31N3O6S/c1-4-38-28(34)25-26(19-8-6-5-7-9-19)30-29-32(27(25)22-17-21(35-2)10-11-23(22)36-3)20(18-39-29)16-24(33)31-12-14-37-15-13-31/h5-11,17-18,27H,4,12-16H2,1-3H3/t27-/m1/s1
InChIKeyHYGXUNACELLQLB-HHHXNRCGSA-N
MW549.65 g/mol
LogP4.23
Rot. Bonds8

About ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98425246) has the molecular formula C29H31N3O6S and a molecular weight of 549.65 g/mol. Its IUPAC name is ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98425246
Molecular FormulaC29H31N3O6S
Molecular Weight549.65 g/mol
Exact Mass549.19
IUPAC Nameethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N3CCOCC3)N2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C29H31N3O6S/c1-4-38-28(34)25-26(19-8-6-5-7-9-19)30-29-32(27(25)22-17-21(35-2)10-11-23(22)36-3)20(18-39-29)16-24(33)31-12-14-37-15-13-31/h5-11,17-18,27H,4,12-16H2,1-3H3/t27-/m1/s1
InChIKeyHYGXUNACELLQLB-HHHXNRCGSA-N
XLogP4.23
TPSA89.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98405437
ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98210118
methyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356177
ethyl (5R)-5-(4-chlorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98233995
ethyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98175345
ethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831566
ethyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98373305
ethyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98198512
ethyl (5R)-5-(2,4-dimethoxyphenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98405403
benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356253
ethyl (5S)-5-(2,3-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98373361
ethyl (5R)-5-(3,5-dimethoxyphenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98403176

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98425246) is ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N3CCOCC3)N2[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HYGXUNACELLQLB-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31N3O6S/c1-4-38-28(34)25-26(19-8-6-5-7-9-19)30-29-32(27(25)22-17-21(35-2)10-11-23(22)36-3)20(18-39-29)16-24(33)31-12-14-37-15-13-31/h5-11,17-18,27H,4,12-16H2,1-3H3/t27-/m1/s1.
What are the key properties of ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 549.65 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98425246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).