N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide

C22H31N3O4S3 — CID 2532514

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 2532514) has the molecular formula C22H31N3O4S3 and a molecular weight of 497.71 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
• PubChem CID: 2532514
• Molecular Formula: C22H31N3O4S3
• Molecular Weight: 497.71 g/mol
• Exact Mass: 497.15
• IUPAC Name: N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
• SMILES: CCn1c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C22H31N3O4S3/c1-4-24-21(27)19-16-7-5-6-8-17(16)31-20(19)23-22(24)30-12-18(26)25(11-14(2)3)15-9-10-32(28,29)13-15/h14-15H,4-13H2,1-3H3/t15-/m1/s1
• InChIKey: COPXBKOQQOZIIV-OAHLLOKOSA-N
• XLogP: 3.12
• TPSA: 89.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.71
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide?

The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide (CID 2532514) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide.

What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide?

The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide is CCn1c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide?

The InChIKey is COPXBKOQQOZIIV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H31N3O4S3/c1-4-24-21(27)19-16-7-5-6-8-17(16)31-20(19)23-22(24)30-12-18(26)25(11-14(2)3)15-9-10-32(28,29)13-15/h14-15H,4-13H2,1-3H3/t15-/m1/s1.

What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide?

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 497.71 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 2532514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).