4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine

C20H20N6OS2 — CID 4788374

IUPAC4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESCn1cnnc1Sc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C20H20N6OS2/c1-25-13-21-24-20(25)29-19-17-15(14-5-3-2-4-6-14)12-28-18(17)22-16(23-19)11-26-7-9-27-10-8-26/h2-6,12-13H,7-11H2,1H3
InChIKeySUSRXVODZRESDD-UHFFFAOYSA-N
MW424.56 g/mol
LogP3.47
Rot. Bonds5

About 4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine

4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine (PubChem CID 4788374) has the molecular formula C20H20N6OS2 and a molecular weight of 424.56 g/mol. Its IUPAC name is 4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
PubChem CID4788374
Molecular FormulaC20H20N6OS2
Molecular Weight424.56 g/mol
Exact Mass424.11
IUPAC Name4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESCn1cnnc1Sc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C20H20N6OS2/c1-25-13-21-24-20(25)29-19-17-15(14-5-3-2-4-6-14)12-28-18(17)22-16(23-19)11-26-7-9-27-10-8-26/h2-6,12-13H,7-11H2,1H3
InChIKeySUSRXVODZRESDD-UHFFFAOYSA-N
XLogP3.47
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine (CID 4788374) is 4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine is Cn1cnnc1Sc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The InChIKey is SUSRXVODZRESDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS2/c1-25-13-21-24-20(25)29-19-17-15(14-5-3-2-4-6-14)12-28-18(17)22-16(23-19)11-26-7-9-27-10-8-26/h2-6,12-13H,7-11H2,1H3.
What are the key properties of 4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine has a molecular weight of 424.56 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine is sourced from PubChem (CID 4788374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).