ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C22H23N5O3S — CID 96533879

IUPACethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N[C@@H](C)c3nc(Cc4ccccc4)no3)c2c1C
InChIInChI=1S/C22H23N5O3S/c1-5-29-22(28)18-12(2)17-19(24-14(4)25-21(17)31-18)23-13(3)20-26-16(27-30-20)11-15-9-7-6-8-10-15/h6-10,13H,5,11H2,1-4H3,(H,23,24,25)/t13-/m0/s1
InChIKeyUIVOKOZOFMWQHV-ZDUSSCGKSA-N
MW437.53 g/mol
LogP4.63
Rot. Bonds7

About ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 96533879) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID96533879
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Nameethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N[C@@H](C)c3nc(Cc4ccccc4)no3)c2c1C
InChIInChI=1S/C22H23N5O3S/c1-5-29-22(28)18-12(2)17-19(24-14(4)25-21(17)31-18)23-13(3)20-26-16(27-30-20)11-15-9-7-6-8-10-15/h6-10,13H,5,11H2,1-4H3,(H,23,24,25)/t13-/m0/s1
InChIKeyUIVOKOZOFMWQHV-ZDUSSCGKSA-N
XLogP4.63
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 133311940
ethyl 4-(2-hydroxypropylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963425
ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate
CID 79481197
ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 40626119
ethyl 4-[(3-methoxyphenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26442056
methyl 4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133335765
methyl 4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133312098
2-amino-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylpropanamide
CID 119344366
ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 52502378
ethyl 4-[[2-(tert-butylamino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 17393383
2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 122058347
2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28853426

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 96533879) is ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(N[C@@H](C)c3nc(Cc4ccccc4)no3)c2c1C.
What is the InChIKey of ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is UIVOKOZOFMWQHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-5-29-22(28)18-12(2)17-19(24-14(4)25-21(17)31-18)23-13(3)20-26-16(27-30-20)11-15-9-7-6-8-10-15/h6-10,13H,5,11H2,1-4H3,(H,23,24,25)/t13-/m0/s1.
What are the key properties of ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 437.53 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 96533879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).