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

C20H26N4O2S2 — CID 7817294

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

N-(2-cyanoethyl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 7817294) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is N-(2-cyanoethyl)-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-(2-cyanoethyl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 7817294
• Molecular Formula: C20H26N4O2S2
• Molecular Weight: 418.59 g/mol
• Exact Mass: 418.15
• IUPAC Name: N-(2-cyanoethyl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: CCCCCn1c(SCC(=O)NCCC#N)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C20H26N4O2S2/c1-2-3-6-12-24-19(26)17-14-8-4-5-9-15(14)28-18(17)23-20(24)27-13-16(25)22-11-7-10-21/h2-9,11-13H2,1H3,(H,22,25)
• InChIKey: DHBALQIOTQCCEQ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 87.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.59
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-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-(2-cyanoethyl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 7817294) is N-(2-cyanoethyl)-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-(2-cyanoethyl)-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-(2-cyanoethyl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CCCCCn1c(SCC(=O)NCCC#N)nc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is DHBALQIOTQCCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c1-2-3-6-12-24-19(26)17-14-8-4-5-9-15(14)28-18(17)23-20(24)27-13-16(25)22-11-7-10-21/h2-9,11-13H2,1H3,(H,22,25).

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

N-(2-cyanoethyl)-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 418.59 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-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 7817294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).