2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

C20H22N6S2 — CID 55483538

IUPAC2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCc1ccc(-c2nc(SC(C)c3nc(N)c4c(C)c(C)sc4n3)n[nH]2)cc1
InChIInChI=1S/C20H22N6S2/c1-5-13-6-8-14(9-7-13)18-24-20(26-25-18)28-12(4)17-22-16(21)15-10(2)11(3)27-19(15)23-17/h6-9,12H,5H2,1-4H3,(H2,21,22,23)(H,24,25,26)
InChIKeyOUWDBKVMZIYVCW-UHFFFAOYSA-N
MW410.57 g/mol
LogP5.09
Rot. Bonds5

About 2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 55483538) has the molecular formula C20H22N6S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID55483538
Molecular FormulaC20H22N6S2
Molecular Weight410.57 g/mol
Exact Mass410.13
IUPAC Name2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCc1ccc(-c2nc(SC(C)c3nc(N)c4c(C)c(C)sc4n3)n[nH]2)cc1
InChIInChI=1S/C20H22N6S2/c1-5-13-6-8-14(9-7-13)18-24-20(26-25-18)28-12(4)17-22-16(21)15-10(2)11(3)27-19(15)23-17/h6-9,12H,5H2,1-4H3,(H2,21,22,23)(H,24,25,26)
InChIKeyOUWDBKVMZIYVCW-UHFFFAOYSA-N
XLogP5.09
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (CID 55483538) is 2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is CCc1ccc(-c2nc(SC(C)c3nc(N)c4c(C)c(C)sc4n3)n[nH]2)cc1.
What is the InChIKey of 2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is OUWDBKVMZIYVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6S2/c1-5-13-6-8-14(9-7-13)18-24-20(26-25-18)28-12(4)17-22-16(21)15-10(2)11(3)27-19(15)23-17/h6-9,12H,5H2,1-4H3,(H2,21,22,23)(H,24,25,26).
What are the key properties of 2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 410.57 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 55483538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).