methyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C19H18N4O2S — CID 133333184

IUPACmethyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(NC(C)c3cccc(C#N)c3)c2c1C
InChIInChI=1S/C19H18N4O2S/c1-10-15-17(21-11(2)14-7-5-6-13(8-14)9-20)22-12(3)23-18(15)26-16(10)19(24)25-4/h5-8,11H,1-4H3,(H,21,22,23)
InChIKeyBGLMEIPGKCQKAN-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.14
Rot. Bonds4

About methyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133333184) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is methyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133333184
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Namemethyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(NC(C)c3cccc(C#N)c3)c2c1C
InChIInChI=1S/C19H18N4O2S/c1-10-15-17(21-11(2)14-7-5-6-13(8-14)9-20)22-12(3)23-18(15)26-16(10)19(24)25-4/h5-8,11H,1-4H3,(H,21,22,23)
InChIKeyBGLMEIPGKCQKAN-UHFFFAOYSA-N
XLogP4.14
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 133333184) is methyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(NC(C)c3cccc(C#N)c3)c2c1C.
What is the InChIKey of methyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BGLMEIPGKCQKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-10-15-17(21-11(2)14-7-5-6-13(8-14)9-20)22-12(3)23-18(15)26-16(10)19(24)25-4/h5-8,11H,1-4H3,(H,21,22,23).
What are the key properties of methyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 366.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133333184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).