ethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C13H13N3O2S2 — CID 17391650

IUPACethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(SCC#N)c2c1C
InChIInChI=1S/C13H13N3O2S2/c1-4-18-13(17)10-7(2)9-11(19-6-5-14)15-8(3)16-12(9)20-10/h4,6H2,1-3H3
InChIKeyCIZITOKFXXMLNW-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.10
Rot. Bonds4

About ethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 17391650) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is ethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID17391650
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Nameethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(SCC#N)c2c1C
InChIInChI=1S/C13H13N3O2S2/c1-4-18-13(17)10-7(2)9-11(19-6-5-14)15-8(3)16-12(9)20-10/h4,6H2,1-3H3
InChIKeyCIZITOKFXXMLNW-UHFFFAOYSA-N
XLogP3.10
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2550998
1-(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)azetidine-3-carboxylic acid
CID 122064581
ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 3241304
ethyl 4-(2,3-dimethylthiomorpholin-4-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133309131
ethyl 2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4097687
ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 133311940
ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4172834
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992
ethyl 4-[2-hydroxypropyl(methyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133274748
ethyl 4-(2-hydroxypropylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963425
ethyl 4-[ethyl(2-hydroxyethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28848730
ethyl 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133344469

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 17391650) is ethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(SCC#N)c2c1C.
What is the InChIKey of ethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CIZITOKFXXMLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-4-18-13(17)10-7(2)9-11(19-6-5-14)15-8(3)16-12(9)20-10/h4,6H2,1-3H3.
What are the key properties of ethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 307.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyanomethylsulfanyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 17391650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).