ethyl 5-[5-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate

C30H40N2O3S — CID 57204811

About ethyl 5-[5-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate

ethyl 5-[5-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate (PubChem CID 57204811) has the molecular formula C30H40N2O3S and a molecular weight of 508.73 g/mol. Its IUPAC name is ethyl 5-[5-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[5-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate
• PubChem CID: 57204811
• Molecular Formula: C30H40N2O3S
• Molecular Weight: 508.73 g/mol
• Exact Mass: 508.28
• IUPAC Name: ethyl 5-[5-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate
• SMILES: CCCCCCSc1cc2c(cc1C#Cc1cnc(CCCCC(=O)OCC)cn1)C(C)(C)CCO2
• InChI: InChI=1S/C30H40N2O3S/c1-5-7-8-11-18-36-28-20-27-26(30(3,4)16-17-35-27)19-23(28)14-15-25-22-31-24(21-32-25)12-9-10-13-29(33)34-6-2/h19-22H,5-13,16-18H2,1-4H3
• InChIKey: ANUKBNMTIAXBDN-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 61.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.73
LogP ≤ 5	6.88
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-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate?

The IUPAC name of ethyl 5-[5-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate (CID 57204811) is ethyl 5-[5-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate.

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

The canonical SMILES for ethyl 5-[5-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate is CCCCCCSc1cc2c(cc1C#Cc1cnc(CCCCC(=O)OCC)cn1)C(C)(C)CCO2.

What is the InChIKey of ethyl 5-[5-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate?

The InChIKey is ANUKBNMTIAXBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O3S/c1-5-7-8-11-18-36-28-20-27-26(30(3,4)16-17-35-27)19-23(28)14-15-25-22-31-24(21-32-25)12-9-10-13-29(33)34-6-2/h19-22H,5-13,16-18H2,1-4H3.

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

ethyl 5-[5-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate has a molecular weight of 508.73 g/mol, XLogP of 6.88, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate is sourced from PubChem (CID 57204811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).