(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate

C20H20N2O4S2 — CID 11907662

About (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate (PubChem CID 11907662) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate.

Molecular Properties

• Compound Name: (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate
• PubChem CID: 11907662
• Molecular Formula: C20H20N2O4S2
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.09
• IUPAC Name: (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate
• SMILES: CC[S@@](=O)c1ccccc1C(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C20H20N2O4S2/c1-2-28(25)15-10-6-4-8-13(15)20(24)26-11-16-21-18(23)17-12-7-3-5-9-14(12)27-19(17)22-16/h4,6,8,10H,2-3,5,7,9,11H2,1H3,(H,21,22,23)/t28-/m1/s1
• InChIKey: LWYTVILUUBVSDK-MUUNZHRXSA-N
• XLogP: 3.35
• TPSA: 89.12 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	416.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate?

The IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate (CID 11907662) is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate.

What is the SMILES notation for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate?

The canonical SMILES for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate is CC[S@@](=O)c1ccccc1C(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.

What is the InChIKey of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate?

The InChIKey is LWYTVILUUBVSDK-MUUNZHRXSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-2-28(25)15-10-6-4-8-13(15)20(24)26-11-16-21-18(23)17-12-7-3-5-9-14(12)27-19(17)22-16/h4,6,8,10H,2-3,5,7,9,11H2,1H3,(H,21,22,23)/t28-/m1/s1.

What are the key properties of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate?

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate has a molecular weight of 416.52 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11907662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).