2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C22H22N4OS2 — CID 3200155

About 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 3200155) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
• PubChem CID: 3200155
• Molecular Formula: C22H22N4OS2
• Molecular Weight: 422.58 g/mol
• Exact Mass: 422.12
• IUPAC Name: 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
• SMILES: Cc1ccc(-c2nnc(CSc3nc(C)nc4sc5c(c34)CCC(C)C5)o2)cc1
• InChI: InChI=1S/C22H22N4OS2/c1-12-4-7-15(8-5-12)20-26-25-18(27-20)11-28-21-19-16-9-6-13(2)10-17(16)29-22(19)24-14(3)23-21/h4-5,7-8,13H,6,9-11H2,1-3H3
• InChIKey: LOAOZVSVNWUJKT-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 64.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.58
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 3200155) is 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(CSc3nc(C)nc4sc5c(c34)CCC(C)C5)o2)cc1.

What is the InChIKey of 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

The InChIKey is LOAOZVSVNWUJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-12-4-7-15(8-5-12)20-26-25-18(27-20)11-28-21-19-16-9-6-13(2)10-17(16)29-22(19)24-14(3)23-21/h4-5,7-8,13H,6,9-11H2,1-3H3.

What are the key properties of 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 422.58 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 3200155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).