5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C17H20N4O2S2 — CID 135849300

About 5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 135849300) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 135849300
• Molecular Formula: C17H20N4O2S2
• Molecular Weight: 376.51 g/mol
• Exact Mass: 376.10
• IUPAC Name: 5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CCCc1cc(=O)[nH]c(SC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)n1
• InChI: InChI=1S/C17H20N4O2S2/c1-5-6-11-7-12(22)19-17(18-11)25-10(4)14-20-15(23)13-8(2)9(3)24-16(13)21-14/h7,10H,5-6H2,1-4H3,(H,18,19,22)(H,20,21,23)
• InChIKey: XTTLGMQPYYLBCT-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.51
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 135849300) is 5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is CCCc1cc(=O)[nH]c(SC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)n1.

What is the InChIKey of 5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is XTTLGMQPYYLBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S2/c1-5-6-11-7-12(22)19-17(18-11)25-10(4)14-20-15(23)13-8(2)9(3)24-16(13)21-14/h7,10H,5-6H2,1-4H3,(H,18,19,22)(H,20,21,23).

What are the key properties of 5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 376.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135849300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).