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

C19H18N4O2S3 — CID 135860138

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

2-[(1R)-1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 135860138) has the molecular formula C19H18N4O2S3 and a molecular weight of 430.58 g/mol. Its IUPAC name is 2-[(1R)-1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 135860138
• Molecular Formula: C19H18N4O2S3
• Molecular Weight: 430.58 g/mol
• Exact Mass: 430.06
• IUPAC Name: 2-[(1R)-1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CCCc1cc(=O)[nH]c(S[C@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)n1
• InChI: InChI=1S/C19H18N4O2S3/c1-3-5-11-8-14(24)21-19(20-11)28-10(2)16-22-17(25)15-12(9-27-18(15)23-16)13-6-4-7-26-13/h4,6-10H,3,5H2,1-2H3,(H,20,21,24)(H,22,23,25)/t10-/m1/s1
• InChIKey: XDSMJZZSDSPRHS-SNVBAGLBSA-N
• XLogP: 4.60
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.58
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(1R)-1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 135860138) is 2-[(1R)-1-[(6-oxo-4-propyl-1H-pyrimidin-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-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(1R)-1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is CCCc1cc(=O)[nH]c(S[C@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)n1.

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

The InChIKey is XDSMJZZSDSPRHS-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H18N4O2S3/c1-3-5-11-8-14(24)21-19(20-11)28-10(2)16-22-17(25)15-12(9-27-18(15)23-16)13-6-4-7-26-13/h4,6-10H,3,5H2,1-2H3,(H,20,21,24)(H,22,23,25)/t10-/m1/s1.

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

2-[(1R)-1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 430.58 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135860138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).