ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate

C27H34N2O3S — CID 57310004

About ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate

ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (PubChem CID 57310004) has the molecular formula C27H34N2O3S and a molecular weight of 466.65 g/mol. Its IUPAC name is ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
• PubChem CID: 57310004
• Molecular Formula: C27H34N2O3S
• Molecular Weight: 466.65 g/mol
• Exact Mass: 466.23
• IUPAC Name: ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
• SMILES: CCOC(=O)CCCCc1ncc(C#Cc2cc3c(cc2SC)OCCC3(CC)CC)cn1
• InChI: InChI=1S/C27H34N2O3S/c1-5-27(6-2)14-15-32-23-17-24(33-4)21(16-22(23)27)13-12-20-18-28-25(29-19-20)10-8-9-11-26(30)31-7-3/h16-19H,5-11,14-15H2,1-4H3
• InChIKey: PRBWNSIYGQTFRT-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 61.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.65
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?

The IUPAC name of ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (CID 57310004) is ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.

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

The canonical SMILES for ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is CCOC(=O)CCCCc1ncc(C#Cc2cc3c(cc2SC)OCCC3(CC)CC)cn1.

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

The InChIKey is PRBWNSIYGQTFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3S/c1-5-27(6-2)14-15-32-23-17-24(33-4)21(16-22(23)27)13-12-20-18-28-25(29-19-20)10-8-9-11-26(30)31-7-3/h16-19H,5-11,14-15H2,1-4H3.

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

ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate has a molecular weight of 466.65 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is sourced from PubChem (CID 57310004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).