ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate

C15H21N3O2S2 — CID 133311940

IUPACethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NC(C)CSC)c2c1C
InChIInChI=1S/C15H21N3O2S2/c1-6-20-15(19)12-9(3)11-13(16-8(2)7-21-5)17-10(4)18-14(11)22-12/h8H,6-7H2,1-5H3,(H,16,17,18)
InChIKeyQPDUKOQEJXJPNB-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.65
Rot. Bonds6

About ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133311940) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133311940
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Nameethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NC(C)CSC)c2c1C
InChIInChI=1S/C15H21N3O2S2/c1-6-20-15(19)12-9(3)11-13(16-8(2)7-21-5)17-10(4)18-14(11)22-12/h8H,6-7H2,1-5H3,(H,16,17,18)
InChIKeyQPDUKOQEJXJPNB-UHFFFAOYSA-N
XLogP3.65
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(2-hydroxypropylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963425
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
ethyl 4-(cyclopentylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963424
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
ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 47069019
methyl 4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133335765
methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133388152
ethyl 4-[2-hydroxypropyl(methyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133274748
ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133281784
ethyl 2,5-dimethyl-4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 95327408
ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 40626119

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 133311940) is ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(NC(C)CSC)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QPDUKOQEJXJPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-6-20-15(19)12-9(3)11-13(16-8(2)7-21-5)17-10(4)18-14(11)22-12/h8H,6-7H2,1-5H3,(H,16,17,18).
What are the key properties of ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 339.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133311940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).