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

C22H31N3O4S3 — CID 42983885

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

N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 42983885) has the molecular formula C22H31N3O4S3 and a molecular weight of 497.71 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 42983885
• Molecular Formula: C22H31N3O4S3
• Molecular Weight: 497.71 g/mol
• Exact Mass: 497.15
• IUPAC Name: N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: CCCCCn1c(SCC(=O)NC2(C)CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C22H31N3O4S3/c1-3-4-7-11-25-20(27)18-15-8-5-6-9-16(15)31-19(18)23-21(25)30-13-17(26)24-22(2)10-12-32(28,29)14-22/h3-14H2,1-2H3,(H,24,26)
• InChIKey: VHBZRCAWRGCTEL-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 98.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.71
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 42983885) is N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CCCCCn1c(SCC(=O)NC2(C)CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is VHBZRCAWRGCTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S3/c1-3-4-7-11-25-20(27)18-15-8-5-6-9-16(15)31-19(18)23-21(25)30-13-17(26)24-22(2)10-12-32(28,29)14-22/h3-14H2,1-2H3,(H,24,26).

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

N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 497.71 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 42983885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).