cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate

C21H22N2O3S2 — CID 7575434

About cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate

cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 7575434) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

• Compound Name: cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
• PubChem CID: 7575434
• Molecular Formula: C21H22N2O3S2
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.11
• IUPAC Name: cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
• SMILES: Cc1sc2nc(SCC(=O)OC3CCCCC3)[nH]c(=O)c2c1-c1ccccc1
• InChI: InChI=1S/C21H22N2O3S2/c1-13-17(14-8-4-2-5-9-14)18-19(25)22-21(23-20(18)28-13)27-12-16(24)26-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,22,23,25)
• InChIKey: VVOKZGBWRSMIHZ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?

The IUPAC name of cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (CID 7575434) is cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.

What is the SMILES notation for cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?

The canonical SMILES for cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is Cc1sc2nc(SCC(=O)OC3CCCCC3)[nH]c(=O)c2c1-c1ccccc1.

What is the InChIKey of cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?

The InChIKey is VVOKZGBWRSMIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-13-17(14-8-4-2-5-9-14)18-19(25)22-21(23-20(18)28-13)27-12-16(24)26-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,22,23,25).

What are the key properties of cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?

cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 414.55 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 7575434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).