ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H20N4O4S — CID 135906102

IUPACethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccccc1
InChIInChI=1S/C18H20N4O4S/c1-4-26-16(24)14-11(2)19-17-20-18(27-10-13(23)25-3)21-22(17)15(14)12-8-6-5-7-9-12/h5-9,15H,4,10H2,1-3H3,(H,19,20,21)/t15-/m0/s1
InChIKeyQDUMCGXOVQOIQG-HNNXBMFYSA-N
MW388.45 g/mol
LogP2.40
Rot. Bonds6

About ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135906102) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135906102
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Nameethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccccc1
InChIInChI=1S/C18H20N4O4S/c1-4-26-16(24)14-11(2)19-17-20-18(27-10-13(23)25-3)21-22(17)15(14)12-8-6-5-7-9-12/h5-9,15H,4,10H2,1-3H3,(H,19,20,21)/t15-/m0/s1
InChIKeyQDUMCGXOVQOIQG-HNNXBMFYSA-N
XLogP2.40
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (7S)-7-(3-fluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135934109
ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135934117
ethyl 2-benzylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827370
ethyl (7R)-2-ethylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136874860
prop-2-enyl 2-ethylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695989
ethyl 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 156787258
ethyl 2-ethylsulfanyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695534
ethyl 7-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572519
ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792339
ethyl 5-methyl-7-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572511
ethyl (7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136878318
ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824338

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135906102) is ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccccc1.
What is the InChIKey of ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is QDUMCGXOVQOIQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-4-26-16(24)14-11(2)19-17-20-18(27-10-13(23)25-3)21-22(17)15(14)12-8-6-5-7-9-12/h5-9,15H,4,10H2,1-3H3,(H,19,20,21)/t15-/m0/s1.
What are the key properties of ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135906102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).