6-methyl-5-[(2R)-2-methylbutyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H22N4O2S3 — CID 40973130

About 6-methyl-5-[(2R)-2-methylbutyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

6-methyl-5-[(2R)-2-methylbutyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 40973130) has the molecular formula C20H22N4O2S3 and a molecular weight of 446.62 g/mol. Its IUPAC name is 6-methyl-5-[(2R)-2-methylbutyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-methyl-5-[(2R)-2-methylbutyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 40973130
• Molecular Formula: C20H22N4O2S3
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.09
• IUPAC Name: 6-methyl-5-[(2R)-2-methylbutyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CC[C@@H](C)Cc1c(C)sc2nc(S[C@@H](C)c3nnc(-c4cccs4)o3)[nH]c(=O)c12
• InChI: InChI=1S/C20H22N4O2S3/c1-5-10(2)9-13-11(3)28-19-15(13)16(25)21-20(22-19)29-12(4)17-23-24-18(26-17)14-7-6-8-27-14/h6-8,10,12H,5,9H2,1-4H3,(H,21,22,25)/t10-,12+/m1/s1
• InChIKey: YCFULQFJDRGXSI-PWSUYJOCSA-N
• XLogP: 5.85
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(2R)-2-methylbutyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-methyl-5-[(2R)-2-methylbutyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 40973130) is 6-methyl-5-[(2R)-2-methylbutyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-methyl-5-[(2R)-2-methylbutyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-methyl-5-[(2R)-2-methylbutyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is CC[C@@H](C)Cc1c(C)sc2nc(S[C@@H](C)c3nnc(-c4cccs4)o3)[nH]c(=O)c12.

What is the InChIKey of 6-methyl-5-[(2R)-2-methylbutyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is YCFULQFJDRGXSI-PWSUYJOCSA-N. The full InChI is InChI=1S/C20H22N4O2S3/c1-5-10(2)9-13-11(3)28-19-15(13)16(25)21-20(22-19)29-12(4)17-23-24-18(26-17)14-7-6-8-27-14/h6-8,10,12H,5,9H2,1-4H3,(H,21,22,25)/t10-,12+/m1/s1.

What are the key properties of 6-methyl-5-[(2R)-2-methylbutyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

6-methyl-5-[(2R)-2-methylbutyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 446.62 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-5-[(2R)-2-methylbutyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40973130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).