ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate

C28H36N2O2S — CID 70155323

About ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate

ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (PubChem CID 70155323) has the molecular formula C28H36N2O2S and a molecular weight of 464.68 g/mol. Its IUPAC name is ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
• PubChem CID: 70155323
• Molecular Formula: C28H36N2O2S
• Molecular Weight: 464.68 g/mol
• Exact Mass: 464.25
• IUPAC Name: ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
• SMILES: CCOC(=O)CCCCc1ncc(C#Cc2cc3c(cc2CC)SCCC3(CC)CC)cn1
• InChI: InChI=1S/C28H36N2O2S/c1-5-22-18-25-24(28(6-2,7-3)15-16-33-25)17-23(22)14-13-21-19-29-26(30-20-21)11-9-10-12-27(31)32-8-4/h17-20H,5-12,15-16H2,1-4H3
• InChIKey: KSXWELPHAZTKAQ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 52.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.68
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?

The IUPAC name of ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (CID 70155323) is ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.

What is the SMILES notation for ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?

The canonical SMILES for ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is CCOC(=O)CCCCc1ncc(C#Cc2cc3c(cc2CC)SCCC3(CC)CC)cn1.

What is the InChIKey of ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?

The InChIKey is KSXWELPHAZTKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2S/c1-5-22-18-25-24(28(6-2,7-3)15-16-33-25)17-23(22)14-13-21-19-29-26(30-20-21)11-9-10-12-27(31)32-8-4/h17-20H,5-12,15-16H2,1-4H3.

What are the key properties of ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?

ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate has a molecular weight of 464.68 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is sourced from PubChem (CID 70155323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).