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

C18H13N5O2S3 — CID 135928335

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

2-[(1R)-1-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 135928335) has the molecular formula C18H13N5O2S3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 2-[(1R)-1-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 135928335
• Molecular Formula: C18H13N5O2S3
• Molecular Weight: 427.54 g/mol
• Exact Mass: 427.02
• IUPAC Name: 2-[(1R)-1-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: C[C@@H](Sc1nnc(-c2ccc[nH]2)o1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
• InChI: InChI=1S/C18H13N5O2S3/c1-9(28-18-23-22-16(25-18)11-4-2-6-19-11)14-20-15(24)13-10(8-27-17(13)21-14)12-5-3-7-26-12/h2-9,19H,1H3,(H,20,21,24)/t9-/m1/s1
• InChIKey: KRDXEFIENVGHFK-SECBINFHSA-N
• XLogP: 4.94
• TPSA: 100.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.54
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(1R)-1-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 135928335) is 2-[(1R)-1-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[(1R)-1-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@@H](Sc1nnc(-c2ccc[nH]2)o1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1.

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

The InChIKey is KRDXEFIENVGHFK-SECBINFHSA-N. The full InChI is InChI=1S/C18H13N5O2S3/c1-9(28-18-23-22-16(25-18)11-4-2-6-19-11)14-20-15(24)13-10(8-27-17(13)21-14)12-5-3-7-26-12/h2-9,19H,1H3,(H,20,21,24)/t9-/m1/s1.

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

2-[(1R)-1-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 427.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135928335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).