5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid

C23H19N3O3S4 — CID 135456053

About 5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid

5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid (PubChem CID 135456053) has the molecular formula C23H19N3O3S4 and a molecular weight of 513.69 g/mol. Its IUPAC name is 5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid
• PubChem CID: 135456053
• Molecular Formula: C23H19N3O3S4
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.03
• IUPAC Name: 5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid
• SMILES: N#Cc1c(-c2ccc(-c3cccs3)s2)nc(SCCCCCc2ccc(C(=O)O)s2)[nH]c1=O
• InChI: InChI=1S/C23H19N3O3S4/c24-13-15-20(18-10-9-17(33-18)16-6-4-12-30-16)25-23(26-21(15)27)31-11-3-1-2-5-14-7-8-19(32-14)22(28)29/h4,6-10,12H,1-3,5,11H2,(H,28,29)(H,25,26,27)
• InChIKey: CFCAWCASHZDRKX-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 106.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid (CID 135456053) is 5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid is N#Cc1c(-c2ccc(-c3cccs3)s2)nc(SCCCCCc2ccc(C(=O)O)s2)[nH]c1=O.

What is the InChIKey of 5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid?

The InChIKey is CFCAWCASHZDRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S4/c24-13-15-20(18-10-9-17(33-18)16-6-4-12-30-16)25-23(26-21(15)27)31-11-3-1-2-5-14-7-8-19(32-14)22(28)29/h4,6-10,12H,1-3,5,11H2,(H,28,29)(H,25,26,27).

What are the key properties of 5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid?

5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid has a molecular weight of 513.69 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135456053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).