ethyl 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate

C32H44N2O3S — CID 57071893

About ethyl 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate

ethyl 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (PubChem CID 57071893) has the molecular formula C32H44N2O3S and a molecular weight of 536.78 g/mol. Its IUPAC name is ethyl 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
• PubChem CID: 57071893
• Molecular Formula: C32H44N2O3S
• Molecular Weight: 536.78 g/mol
• Exact Mass: 536.31
• IUPAC Name: ethyl 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
• SMILES: CCCCCCSc1cc2c(cc1C#Cc1cnc(CCCCC(=O)OCC)nc1)C(C)(C)CC(C)(C)O2
• InChI: InChI=1S/C32H44N2O3S/c1-7-9-10-13-18-38-28-20-27-26(31(3,4)23-32(5,6)37-27)19-25(28)17-16-24-21-33-29(34-22-24)14-11-12-15-30(35)36-8-2/h19-22H,7-15,18,23H2,1-6H3
• InChIKey: KRSXWIBTVZCJNR-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 61.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.78
LogP ≤ 5	7.66
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-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?

The IUPAC name of ethyl 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (CID 57071893) is ethyl 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.

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

The canonical SMILES for ethyl 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is CCCCCCSc1cc2c(cc1C#Cc1cnc(CCCCC(=O)OCC)nc1)C(C)(C)CC(C)(C)O2.

What is the InChIKey of ethyl 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?

The InChIKey is KRSXWIBTVZCJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O3S/c1-7-9-10-13-18-38-28-20-27-26(31(3,4)23-32(5,6)37-27)19-25(28)17-16-24-21-33-29(34-22-24)14-11-12-15-30(35)36-8-2/h19-22H,7-15,18,23H2,1-6H3.

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

ethyl 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate has a molecular weight of 536.78 g/mol, XLogP of 7.66, 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-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is sourced from PubChem (CID 57071893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).