methyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H35N3O6S — CID 98388590

IUPACmethyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccc(OCc3ccccc3)c(OC)c2)N2C(CC(=O)NC[C@@H]3CCCO3)=CSC2=N1
InChIInChI=1S/C31H35N3O6S/c1-4-24-28(30(36)38-3)29(21-12-13-25(26(15-21)37-2)40-18-20-9-6-5-7-10-20)34-22(19-41-31(34)33-24)16-27(35)32-17-23-11-8-14-39-23/h5-7,9-10,12-13,15,19,23,29H,4,8,11,14,16-18H2,1-3H3,(H,32,35)/t23-,29-/m0/s1
InChIKeyMQKHAFAPSYRDTE-IADCTJSHSA-N
MW577.70 g/mol
LogP5.10
Rot. Bonds11

About methyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98388590) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol. Its IUPAC name is methyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98388590
Molecular FormulaC31H35N3O6S
Molecular Weight577.70 g/mol
Exact Mass577.22
IUPAC Namemethyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccc(OCc3ccccc3)c(OC)c2)N2C(CC(=O)NC[C@@H]3CCCO3)=CSC2=N1
InChIInChI=1S/C31H35N3O6S/c1-4-24-28(30(36)38-3)29(21-12-13-25(26(15-21)37-2)40-18-20-9-6-5-7-10-20)34-22(19-41-31(34)33-24)16-27(35)32-17-23-11-8-14-39-23/h5-7,9-10,12-13,15,19,23,29H,4,8,11,14,16-18H2,1-3H3,(H,32,35)/t23-,29-/m0/s1
InChIKeyMQKHAFAPSYRDTE-IADCTJSHSA-N
XLogP5.10
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357272
methyl (5R)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98388631
methyl (5S)-5-(3-chlorophenyl)-7-ethyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154585
methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154879
2-methoxyethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357423
methyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357316
benzyl (5S)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98153311
methyl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827938
benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828923
methyl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154525
ethyl 5-(3-methoxyphenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831581
methyl (5S)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-ethyl-5-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98155088

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98388590) is methyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccc(OCc3ccccc3)c(OC)c2)N2C(CC(=O)NC[C@@H]3CCCO3)=CSC2=N1.
What is the InChIKey of methyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is MQKHAFAPSYRDTE-IADCTJSHSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-4-24-28(30(36)38-3)29(21-12-13-25(26(15-21)37-2)40-18-20-9-6-5-7-10-20)34-22(19-41-31(34)33-24)16-27(35)32-17-23-11-8-14-39-23/h5-7,9-10,12-13,15,19,23,29H,4,8,11,14,16-18H2,1-3H3,(H,32,35)/t23-,29-/m0/s1.
What are the key properties of methyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 577.70 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-7-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98388590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).