ethyl 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate

C27H34N2O2S — CID 18947751

About ethyl 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate

ethyl 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate (PubChem CID 18947751) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is ethyl 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
• PubChem CID: 18947751
• Molecular Formula: C27H34N2O2S
• Molecular Weight: 450.65 g/mol
• Exact Mass: 450.23
• IUPAC Name: ethyl 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
• SMILES: CCCCCCc1cc2c(cc1C#Cc1cnc(CC(=O)OCC)nc1)C(C)(C)CCS2
• InChI: InChI=1S/C27H34N2O2S/c1-5-7-8-9-10-21-16-24-23(27(3,4)13-14-32-24)15-22(21)12-11-20-18-28-25(29-19-20)17-26(30)31-6-2/h15-16,18-19H,5-10,13-14,17H2,1-4H3
• InChIKey: NEGZNMPMAYWMEJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 52.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.65
LogP ≤ 5	5.88
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 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?

The IUPAC name of ethyl 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate (CID 18947751) is ethyl 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate.

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

The canonical SMILES for ethyl 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate is CCCCCCc1cc2c(cc1C#Cc1cnc(CC(=O)OCC)nc1)C(C)(C)CCS2.

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

The InChIKey is NEGZNMPMAYWMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2S/c1-5-7-8-9-10-21-16-24-23(27(3,4)13-14-32-24)15-22(21)12-11-20-18-28-25(29-19-20)17-26(30)31-6-2/h15-16,18-19H,5-10,13-14,17H2,1-4H3.

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

ethyl 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate has a molecular weight of 450.65 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate is sourced from PubChem (CID 18947751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).